Liu Jing. - Predicting The Products of Crude Oil Distillation Columns PDF

PREDICTING THE PRODUCTS OF
CRUDE OIL DISTILLATION

COLUMNS
A thesis submitted to the University of Manchester

for the degree of Master of Philosophy
in the Faculty of Engineering and Physical Sciences
2012
By
Jing Liu
School of Chemical Engineering and Analytical Science
Contents
Abstract 15
Declaration 17
Copyright 18
Acknowledgements 19
1 Introduction 20
1.1 Features of crude oil distillation systems . . . . . . . . . . . . . . . . . . 21
1.2 Heat integration in crude oil distillation systems . . . . . . . . . . . . . 23
1.3 Motivation and objectives of this work . . . . . . . . . . . . . . . . . . . 25
1.4 Overview of this thesis . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
2 Literature Review 27
2.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
2.2 Shortcut distillation column model . . . . . . . . . . . . . . . . . . . . . 28
2
2.2.1 Total reflux condition (Fenske method) . . . . . . . . . . . . . . 28
2.2.2 Minimum reflux condition (Underwood method) . . . . . . . . . 31
2.2.3 Finite reflux condition and theoretical stages . . . . . . . . . . . 34
2.2.4 Average relative volatility . . . . . . . . . . . . . . . . . . . . . . 35
2.2.5 Extensions and applications of these shortcut methods . . . . . . 36
2.3 Design of crude oil distillation columns . . . . . . . . . . . . . . . . . . . 37
2.3.1 Existing design and analysis of crude oil distillation systems . . . 38
2.3.2 Shortcut models for crude oil distillation columns . . . . . . . . . 40
2.4 Product characteristics for crude oil distillation columns . . . . . . . . . 43
2.4.1 Industry product specifications for crude oil distillation columns 43
2.4.2 Product specifications for shortcut models . . . . . . . . . . . . . 46
2.4.3 Existing methods for characterizing crude oil products in shortcut

models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
2.5 Concluding remarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52
3 Shortcut Modelling of Crude Oil Distillation Columns 54
3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54
3.2 Further analysis on the limitations of the existing methods for connecting
industry product specifications to those of shortcut models . . . . . . . 55
3.2.1 Effect of reflux ratio on predicting product compositions in

shortcut models . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
3.2.2 Algorithm analysis of the existing methods . . . . . . . . . . . . 59
3
3.2.3 Summary and proposal . . . . . . . . . . . . . . . . . . . . . . . 62
3.3 Applying Fenske method to crude oil distillation columns . . . . . . . . 62
3.3.1 Application of Fenske method in simple crude oil distillation

columns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
3.3.2 Illustrative example: Applying Fenske method to a simple steam-

stripped crude distillation column . . . . . . . . . . . . . . . . . 66
3.3.3 Application of the Fenske method in steam-stripped complex

columns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69
3.3.4 Illustrative example: Applying the Fenske method to a complex

crude oil distillation column (geometric mean α) . . . . . . . . . 72
3.3.5 Illustrative example: Applying the Fenske method to a decom-

posed crude oil distillation column (feed α) . . . . . . . . . . . . 78
3.3.6 Application of the Fenske method in an atmospheric crude

distillation column . . . . . . . . . . . . . . . . . . . . . . . . . . 81
3.3.7 Illustrative example: Applying the Fenske method to an atmo-

spheric distillation column . . . . . . . . . . . . . . . . . . . . . . 81
3.4 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 83
4 Systematic selection of Fenske parameters and applications 84
4.1 Methodology Statement . . . . . . . . . . . . . . . . . . . . . . . . . . . 84
4.2 Selecting Fenske parameters for simple distillation columns . . . . . . . 85
4.2.1 TBP curve reconstruction . . . . . . . . . . . . . . . . . . . . . . 85
4.2.2 Systematic approach for selecting Fenske parameters of a simple

column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88
4
4.2.3 Illustrative example: Applying proposed approach to a simple
4.3 Selecting Fenske parameters for a sequence of simple columns . . . . . . 95
4.3.1 Systematic approach for selecting Fenske parameters of a se-

quence simple columns . . . . . . . . . . . . . . . . . . . . . . . . 95
4.3.2 Illustrative example: Applying proposed approach to a crude oil

4.4 Applying proposed approach to optimize a specific product flow rate in

a crude oil distillation column . . . . . . . . . . . . . . . . . . . . . . . . 102
4.5 Applying the proposed approach to optimize the total product income
for a crude oil distillation column . . . . . . . . . . . . . . . . . . . . . . 107
4.6 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111
5 Case Studies 113
5.1 Case study 5.1: Profit improvement by maximizing the flow rate of the
most valuable product of a crude oil distillation column . . . . . . . . . 113
5.1.1 Base case data . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114
5.1.2 Optimization approach and results . . . . . . . . . . . . . . . . . 116
5.2 Case study 5.2: Maximizing the total product income for an atmospheric
distillation column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
5.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
6 Conclusions and future work 124
6.1 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
5
6.2 Future work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
References 128
A Data for illustrative example 3.3.5 133
B HYSYS-Matlab interface for vapour-liquid equilibrium calculation 135
6
List of Tables
2.1 Method for defining light and heavy components (Gadalla et al., 2003b) 47
3.1 Interpolation method for determining product compositions in the work

of Suphanit (1999) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56
3.2 True boiling point curve data of a crude oil (Watkins, 1979, p.129) . . . 66
3.3 Crude oil compositions in the form of pseudo-component (corresponding

to Table 3.2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
3.4 Crude oil feed conditions and product specifications . . . . . . . . . . . 67
3.5 Steam conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
3.6 Selections of key components and recoveries for the simple column in
Figure 3.6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
3.7 Simulation specifications for a decomposed crude oil distillation column

(Figure 3.11b) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72
3.8 Initial selection of key components for the decomposed columns . . . . . 75
3.9 New selection of key components and recoveries for the decomposed
columns shown in Figure 3.11b (trial and error results) . . . . . . . . . . 75
3.10 Pumparound specifications for the atmospheric distillation column . . . 82
7
3.11 Product property specifications for the atmospheric distillation column . 82
3.12 Selection of key components and recoveries for the atmospheric distilla-
tion column shown in Figure 3.29a (trial and error results) . . . . . . . . 82
3.13 Product property calculations for the atmospheric distillation column

(Fenske results obtained from the specifications in Table 3.12) . . . . . . 82
4.1 Crude oil TBP data (Watkins, 1979) . . . . . . . . . . . . . . . . . . . . 87
4.2 Product specifications for applying the proposed approach to a simple

distillation column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94
4.3 Optimized Fenske parameters for the simple distillation column . . . . 94
4.4 Product specifications for applying the proposed approach to an atmo-

spheric column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
4.5 Optimization results with comparison to product specifications . . . . . 99
4.6 Optimized Fenske parameters corresponding to the results in Table 4.5 . 99
4.7 Optimization results and specifications of Chen (2008, Chap. 3) . . . . . 101
4.8 Optimized key components and recoveries of Chen (2008, Chap. 3)

(corresponding to results in Table 4.7) . . . . . . . . . . . . . . . . . . . 101
4.9 Crude oil cost and prices of the product streams obtained from an
atmospheric distillation column (Chen, 2008, p. 145) . . . . . . . . . . . 103
5.1 Case Study: Crude oil TBP data (Watkins, 1979, p. 129) . . . . . . . . 115
5.2 Case Study: Product properties of the base case . . . . . . . . . . . . . 115
5.3 Case Study: Unit prices of all the streams (Chen, 2008, p. 145) . . . . . 115
5.4 Product property results for maximizing the flow rate of heavy gas oil . 116
8
5.5 Optimized key components and recoveries corresponding to results shown
in Table 5.4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
5.6 Profit increase of a case study in the work of Chen (2008, p.184) . . . . 118
5.7 Case study: Product constraints for the product income optimization . . 119
5.8 Optimal product results of the product income maximization . . . . . . 121
5.9 Key components and recoveries for the results shown in Table 5.8 . . . . 121
9
List of Figures
1.1 Schematic diagram of crude oil distillation systems . . . . . . . . . . . . 21
1.2 Optimization framework for design of heat-integrated crude oil distilla-

tion systems (Chen, 2008, p. 150) . . . . . . . . . . . . . . . . . . . . . . 24
2.1 Pinch zone locations for binary and multi-component mixtures (adapted
from Smith (2005, p. 167)) . . . . . . . . . . . . . . . . . . . . . . . . . 32
2.2 Decomposition of the atmospheric distillation column (Liebmann, 1996) 39
2.3 Modification of the FUG method to overcome the assumption of constant

vapour flow rates (adapted from Suphanit (1999)) . . . . . . . . . . . . 41
2.4 True boiling point curve of a crude oil . . . . . . . . . . . . . . . . . . . 44
2.5 Temperature relationships around the cut point between adjacent frations
(Watkins, 1979, p. 22) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
2.6 TBP curves of a crude oil and its fractions for an atmospheric distillation
column (Parkash, 2003, p. 4) . . . . . . . . . . . . . . . . . . . . . . . . 46
2.7 Component distribution ratios for a fractionation column (Alattas et al.,

2011) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
2.8 CDU representation for the product planning model using FI method
(Alattas et al., 2011) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
10
3.1 Distribution ratio of components at various reflux conditions (King,
1980, page: 435) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
3.2 A complex column with one side-stripper and its decomposed configura-
tion (adapted from Suphanit (1999, chap. 3)) . . . . . . . . . . . . . . . 58
3.3 Method of searching for key components and recoveries in Gadalla et al.
(2003b) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
3.4 Method of searching for key components and recoveries in the work of
Chen (2008) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
3.5 Evaluation of the Fenske method in crude oil distillation columns . . . . 63
3.6 Application of the Fenske method to a simple crude oil distillation column 64
3.7 Component recoveries in the simple crude column . . . . . . . . . . . . . 65
3.8 Top product composition of a single column . . . . . . . . . . . . . . . . 69
3.9 Ture boiling curve of bottom product of a single column . . . . . . . . . 70
3.10 Decomposition method to a complex column . . . . . . . . . . . . . . . 71
3.11 Decomposition method to a crude distillation column . . . . . . . . . . . 73
3.12 Products components recoveries in a complex crude column . . . . . . . 74
3.13 Fenske calculation for a decomposed crude oil distillation column (using
geometric mean α) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74
3.14 Mixed Top product composition for Fenske and Rigorous methods . . . 75
3.15 Heavy Naphtha product composition for Fenske and Rigorous methods . 76
3.16 LGO product composition for Fenske and Rigorous methods . . . . . . . 76
3.17 HGO product composition for Fenske and Rigorous methods . . . . . . 76
11
3.18 Residue composition for Fenske and Rigorous methods . . . . . . . . . . 77
3.19 True boiling curve of HN product for Fenske and Rigorous methods . . 77
3.20 True boiling curve of LGO product for Fenske and Rigorous methods . . 77
3.21 True boiling curve of HGO product for Fenske and Rigorous methods . 78
3.22 True boiling curve of Residue for Fenske and Rigorous methods . . . . . 78
3.23 Fenske calculation for a decomposed crude oil distillation column (using
feed α) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
3.24 Mixed Top product composition for Fenske (feed K-values) and Rigorous
methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
3.25 Heavy Naphtha product composition for Fenske (feed K-values) and
Rigorous methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
3.26 LGO product composition for Fenske (feed K-values) and Rigorous
methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
3.27 HGO product composition for Fenske (feed K-values) and Rigorous
methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80
3.28 Residue composition for Fenske (feed K-values) and Rigorous methods . 80
3.29 Applying Fenske to an atmospheric distillation column . . . . . . . . . . 81
4.1 A simple flow chart of the optimization approach . . . . . . . . . . . . . 85
4.2 Arranging pseudo-components for TBP reconstruction . . . . . . . . . . 86
4.3 TBP curve reconstruction . . . . . . . . . . . . . . . . . . . . . . . . . . 87
4.4 TBP curve generated by calculation in Matlab and HYSYS . . . . . . . 88
4.5 Search space for key components . . . . . . . . . . . . . . . . . . . . . . 90
12
4.6 A contour plot of objective function for one simple column . . . . . . . . 91
4.7 Optimization of recoveries for a pair of given key components . . . . . . 92
4.8 An example for illustrating the selection method if multiple solutions of

optimization exist in one column . . . . . . . . . . . . . . . . . . . . . . 92
4.9 Overall mass balance on a simple distillation column . . . . . . . . . . . 94
4.10 Applying the proposed optimization model to a series of columns . . . 95
4.11 Generating K-values of the feed to column j + 1 by flash calculations . . 96
4.12 Contour plot of objective function for simple column 1 (RLK1 -RHK1 ) . . 98
4.16 Effect of increasing the yield of heavy gas oil on product TBP charac-
teristics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104
4.17 Block diagram representing product yields of a series of simples columns 105
4.18 Gaussian Distribution for generating a new solution for a product flow
rate . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108
4.19 Random Optimization for maximizing total product income . . . . . . . 110
4.20 A single run with 100 iterations for maximizing product income using
the method illustrated in Figure 4.19 . . . . . . . . . . . . . . . . . . . 111
5.1 Case study 5.1: Atmospheric distillation column . . . . . . . . . . . . . 114
5.2 10 runs of optimization with 100 iterations for maximizing total product
income . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
13
5.3 Product income increase of each 50 iterations (1000 iterations in total) . 120
5.4 10 runs for optimizing the total income starting from an infeasible case . 122
A.1 True boiling curve of HN product for Fenske and Rigorous methods (feed
K-value) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
A.2 True boiling curve of LGO product for Fenske and Rigorous methods
(feed K-value) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
A.3 True boiling curve of HGO product for Fenske and Rigorous methods
(feed K-value) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
A.4 True boiling curve of Residue for Fenske and Rigorous methods (feed
K-value) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
14
Abstract
Crude oil distillation systems, consisting of crude oil distillation columns and the
associated heat recovery systems, are highly energy intensive. Heat-integrated design
of crude oil distillation systems can provide opportunities to find the energy-efficient
design solutions. Shortcut distillation models, based on the Fenske-Underwood-
Gilliland model, have been applied to model the crude oil distillation columns, taking
advantage of their simplicity and robustness in convergence. However, product
specifications in the petroleum industry, related to boiling properties (e.g. true boiling
point temperatures) and flow rates, have to be translated to those required by shortcut
models, namely the key components and their recoveries. However, the two kinds of
product specifications are so different from each other that ’translating them’ is a very
challenging task.
In this thesis, an optimization-based methodology for transforming the product

specifications used in industry to those for shortcut modelling is developed. This
method is based on the Fenske distillation model; it can automatically identify the most
appropriate key components and the associated recoveries that characterize specified
separations. The proposed method may be applied to simple columns and atmospheric
distillation columns. Case studies demonstrate that the product results predicted by
the method, in terms of boiling temperatures and flow rates, are in good agreement
with those obtained from the rigorous simulations. Compared to the existing methods
(e.g. method of Chen (2008)), the method is simpler, such as column design and energy
balances are not required, and much more robust in convergence. Moreover, the method
is applicable to the heat-integrated design of crude oil distillation systems, especially in
the optimization framework involving shortcut column models, e.g. Suphanit (1999),
Chen (2008).
The proposed method is applied in two optimization contexts: one optimizes a

particular product flow rate in a crude oil distillation column; the other maximizes
15
the total product income of a crude oil distillation column for given product unit
values. A stochastic method, Random Optimization, is applied in the maximization
of total product income. True boiling temperature constraints are considered in these
optimizations. Case studies illustrate the application of the two optimization methods,
and the key components and recoveries associated with the optimal solutions can be
easily identified.
16
Declaration
No portion of the work referred to in this thesis has been

submitted in support of an application for another degree or
qualification of this or any other university or other institute
of learning.
17
Copyright
i. The author of this thesis (including any appendices and/or schedules to this
thesis) owns certain copyright or related rights in it (the “Copyright”) and s/he
has given The University of Manchester certain rights to use such Copyright,
including for administrative purposes.
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intellectual property (the “Intellectual Property”) and any reproductions of
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and must not be made available for use without the prior written permission of
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18
Acknowledgements
First and foremost, I would like to deeply express my gratitude to my supervisor, Dr.
Megan Jobson, for her invaluable guidance and support throughout my postgraduate
study. I would also greatly appreciate her cooperation during the stage of writing-up of
this thesis. I would also sincerely thank to Prof. Robin Smith for his valuable research
direction during this work.
I would also thank to Centre for Process Integration for giving me a great opportunity
to study here. I am very thankful to all the staff members in this centre. Special thanks
to Dr. Nan Zhang for his valuable suggestions of this research. My sincere gratitude
to Steve Doyle for supporting me in the learning and using softwares. I also thank Li
Sun for her support during my study.
A big thanks to all my friends in our centre. I thank to Lu for helping me to start this
work. I also thank to Lluvia, Mona, Maria, Muneeb, Yannis, Michael, Shiwen, Luyi,
Kok Siew, Ankur, Bostjan, Blessing for creating a delightful and friendly atmosphere.
My great thanks goes to my parents and brother for their unfailing supports and
encouragements during my studies.
Finally, a special thanks to my husband Shaobo Hou for his endless support, love,
understanding during my stay in the UK.
19
Chapter 1
Introduction
The crude oil distillation systems, including distillation columns and their heat recovery
systems, is the first stage of processing in a petroleum refinery. It is a highly energy
intensive process, consuming fuels at an equivalent of 1% to 2% of the crude oil
processed (Liebmann, 1998). As the price of energy increases, considerable effort has
been made to reduce the energy requirement of the crude oil distillation process. At the
same time, increasing concerns about the environment resulted in stricter regulations
on the emission of green house gases. Consequently, both economic and environmental
issues are important factors in the design of crude oil distillation system.
Inside crude oil distillation systems, the distillation columns have strong interactions
with the associated heat recovery systems. Compared to the conventional design
approach of crude oil distillation systems, the heat-integrated design approach is more
likely to find a better solution, from which the minimized energy consumption can be
obtained (Suphanit, 1999). Less energy consumption also means less gas emissions,
which is beneficial for the environment. The heat-integrated design approach is
facilitated by shortcut column models and the pinch analysis method (Suphanit, 1999).
In order to apply shortcut column models, product specifications in the refineries need
to be translated into specifications required by shortcut column models. However, there
are a number of limitations present in the existing translation methods. This thesis
aims to extend the existing methods and overcome their limitations.
20
CHAPTER 1. INTRODUCTION 21
1.1 Features of crude oil distillation systems
The current configuration of crude oil distillation systems appeared more than 80
years ago (Miller and Osborne, 1938). Figure 1.1 shows a typical configuration of
a crude oil distillation system. In most petroleum refineries, the crude oil distillation
system includes two main columns: the atmospheric distillation unit column (ADU)
and the vacuum distillation unit column (VDU), although some plants may also have
a prefractionator before the ADU. These columns separate crude oil into different
product fractions according to required boiling temperature ranges. The products of the
crude oil distillation columns can be either final products or feedstock to downstream
processes, such as Fluidized Catalytic Cracking units.
Off-Gas
Water
Light Naphatha
TPA A
To Vacuum System
MPA
D Kerosene V
BPA
VLGO
LGO
U HGO Steam D
VHGO
HGO
Desalter ADU Furnace
ADU Steam
Crude U
ADU Residue VDU Furnace
VDU Steam
VDU Residue
Figure 1.1: Schematic diagram of crude oil distillation systems
where
ADU and VDU: atmospheric and vacuum distillation columns;
TPA, MPA and BPA: the top, middle, and bottom pump-arounds of ADU;
LGO and HGO: light gas oil and heavy gas oil for the atmospheric distillation column;
VLGO and VHGO: light gas oil and heavy gas oil for the vacuum distillation column.
Raw crude oil is first pumped into a heat exchanger network (HEN), where heat is
transferred from hot process streams to the cold crude oil. The crude oil is then
sent to a desalter, where salts are removed to avoid corrosion later. Thereafter, the
crude oil passes through another HEN to recover more heat from high temperature
products or intermediate streams, e.g. pump-arounds. In the furnace for atmospheric
distillation column, the crude oil is finally heated up to 340-370◦ C by hot exhaust of
fuel combustion.
The partially vaporized crude oil is then fed to the lower part of the flash zone of
the atmospheric distillation column, and flashed into vapour and liquid. The liquid is
withdrawn from the bottom as ADU residue, and the vapour travels up the column to
every product collecting stage. Side withdrawals are fed to side-strippers, which strip
the lighter components and return them to the main tower. Three to four products
can be collected from these strippers, e.g. heavy gas oil (HGO), light gas oil (LGO),
kerosene, etc. At the very top, a partial condenser cools the vapour, producing light
naphtha and Off-Gas which contains uncondensed gas and very light hydrocarbons.
Off-Gas can serve as a fuel source for furnaces.
Unlike conventional distillation columns, live steam is injected into the bottom of the
atmospheric distillation column, rather than applying reboilers. Liquid from the flash
zone still contains some light components, the boiling temperatures of which are less
than 350◦ C. Introducing superheated live steam at the bottom of the column can
vaporize the light components back into the rectifying section. The purpose of adding
steam is to reduce the partial pressure in the column, increase the lighter product yields
and decrease the processing flow rates of the vacuum distillation column.
In order to obtain products with the desired quality, in terms of boiling point
temperature ranges, extra heat needs to be removed from the distillation column.
Besides the top reflux, which is the same as in a simple distillation column, pump-
around loops are placed along the atmospheric column. These pump-around loops
withdraw a hot stream from a given stage, cool it down by heat recovery and return
the colder stream one or more stages above the draw stage. The pump-arounds provide
heat in the heat recovery systems. Some columns have pump-backs, the returning
location of which is lower than the draw stage.
The residue from the atmospheric column is further heated from 350◦ C to 400◦ C in the
VDU furnace, before fed to the vacuum column. A typical configuration of the vacuum
column is shown in Figure 1.1. The vacuum distillation column operates under vacuum
to avoid cracking and other heat sensitive reactions, allowing light hydrocarbons to
be separated from the ADU residue. The vacuum condition is supplied by a series
of ejectors at the top of the column. Typically, products from the vacuum column
are: VDU gas, light vacuum gas oil (LVGO), heavy vacuum gas oil (HVGO) and VDU
residue (with boiling points greater than 500◦ C).
The atmospheric column is the focus of this thesis, due to its importance in the whole
crude oil distillation systems.
1.2 Heat integration in crude oil distillation systems
As discussed in Section 1.1, the crude oil distillation systems contain distillation
columns and heat recovery systems (i.e. heat exchanger networks). Traditionally,
the design of distillation columns and the design of heat recovery systems are carried
out sequentially. However, this sequential design approach may miss energy-saving
opportunities, and hence considerable research has been carried out on the heat-
integrated design approach, which considers the design of distillation columns and
their heat recovery systems simultaneously. Several researchers have addressed the
importance of heat-integrated design of crude oil distillation systems. Researchers in
the Centre for Process Integration at the University of Manchester have applied shortcut
column models to develop a heat-integrated design methodology. The reason for using
shortcut models is that they are simpler and more robust, compared to rigorous column
models. These shortcut models are the focuses of this research.
Suphanit (1999) applied the column decomposition method of Liebmann (1996) and
the pinch analysis method (Linnhoff, 1983), and proposed a heat-integrated design
approach. This approach involves shortcut column models, heat recovery models and
other practical constraints. The models and constraints are then incorporated into an
optimization framework, allowing some design variables to be optimized in order to
minimize the total annualized cost. This optimization framework was later extended
and modified by Gadalla (2003), Rastogi (2006) and Chen (2008). The optimization
framework for the heat-integrated design of crude oil distillation systems developed by
Chen (2008) is shown in Figure 1.2.
In Figure 1.2, two main components of the optimization framework are the simulations
of crude oil distillation columns and the heat exchanger networks (HEN). In order
to optimize the design of crude oil distillation systems, the distillation column and
the HEN have to be simulated first. For grassroots design, an initial feasible design is
required; while for retrofit design, the existing units are simulated. After the simulations
are established, they are then included in the optimization, which aims to minimize
the total annualized cost or maximize profit. During the optimization, some column
design parameters become adjustable variables, e.g. preheat crude feed temperature,
pump-around flow rates; some configuration parameters of the HEN can also become
Figure 1.2: Optimization framework for design of heat-integrated crude oil distillation
systems (Chen, 2008, p. 150)
adjustable variables, e.g. adding or deleting an exchanger, moving or re-sequencing

an exchanger. The optimization also takes account of constraints such as product
quality in terms of boiling points and flow rates and column hydraulic constraints. All
the adjustable variables are then optimized within specified boundaries by a simulated
annealing algorithm for the given objective. Finally, the optimal design for the crude oil
distillation columns and HEN is obtained from the optimization results (Chen, 2008).
In the heat-integrated design of crude oil distillation systems, the crude oil distillation
columns are simulated using shortcut distillation models, i.e. modified Fenske-
Underwood-Gilliland method of Suphanit (1999). The reason for adopting shortcut
column models is that they are simple and robust, and can also provide a good
preliminary design for distillation columns. Moreover, applying shortcut column models
can allow many important design variables to be optimized simultaneously, which
may provide more opportunities to find better design solutions. However, rigorous
column models may involve significant convergence problems when many variables are
optimized at the same time.
1.3 Motivation and objectives of this work
In petroleum refineries, the crude oils and their fractions are specified by boiling point
properties, e.g. true boiling point curves, ASTM boiling curves. However, in the
shortcut models, the product specifications are expressed in terms of key components
and their recoveries. Whether the shortcut column models can calculate the required
product relies on the selection of appropriate key components and their corresponding
recoveries. If the key components and their recoveries are not appropriately specified,
the product specifications (in terms of boiling temperature ranges and flow rates)
may not be met. However, the separation may be feasible if more appropriate key
components and recoveries are applied. Therefore, transforming the industry product
specifications into those of shortcut models is very important. In this thesis, the method
used for transforming industry product specifications to those of shortcut models, by
finding the most appropriate key components and recoveries, is called a search method.
The search method proposed by Gadalla (2003) uses rigorous simulations to identify
the appropriate key components and recoveries. This search method is only applicable
to retrofit design, and requires trial and error by designers. Chen (2008) proposed a
search method based on numerical optimization. The search method of Chen (2008) is
able to automatically choose the most suitable key components and recoveries; however,
it is very sensitive to the initial guesses and has significant convergence problems. In
the method of Chen (2008), the search for appropriate key components and recoveries
and the column design are carried out at the same time. Specifically, given some initial
values of key component and recoveries, the minimum vapour mole overflow and the
energy balances of the column are calculated using the shortcut models; if these design
values are feasible, then the key components and recoveries are updated; otherwise,
the search method terminates. Moreover, the product compositions used in the
search method of Chen (2008) are obtained by interpolating the product compositions
calculated by the Underwood method and those calculated by the Fenske method; then,
a factor (R/Rmin ) required by this interpolation is introduced to the search method and
needs to be updated manually. If the appropriate key components and their recoveries
cannot be found, the distillation columns will not be successfully simulated, causing
no optimization framework to be carried out regardless how good it is. Therefore,
developing a simple and robust search method is necessary.
The main objective of this work is to develop a method which can systematically
identify the most appropriate key components and recoveries for the shortcut column
models, given separation requirements of an atmospheric distillation column. This
method should be easy to converge, and sufficiently accurate for predicting the product
properties, in terms of boiling temperature ranges and flow rates.
Besides finding the appropriate key components and recoveries for a given specification,
the proposed search method can also be used to adjust the product distributions of a
crude oil distillation column for various reasons. One such reason is maximizing the
flow rate of a particular product, given some quality constraints in terms of boiling
temperature points. This approach can be used to increase the flow rate of the most
valuable product and hence increase its income. More generally, the proposed search
method can be used to maximize the total product income by finding the optimal
combination of flow rate requirements for all products.
1.4 Overview of this thesis
Chapter 2 reviews the literature relating to shortcut distillation design models and
previous research on applying these shortcut models to the design of crude oil
distillation columns.
In Chapter 3, a shortcut method for predicting the product properties of a crude oil
distillation column is proposed. Rigorous simulations are employed to provide candidate
key components and recoveries, and used to evaluate the calculated product properties
obtained from this shortcut method.
Chapter 4 presents an approach for systematically identifying the most suitable

key components and recoveries for given product requirements. The approach is
then applied to optimize the flow rate of a specific product and optimize the total
product income while the quality specifications of all the products (in terms of boiling
temperature ranges) are met.
Chapter 5 presents two case studies to demonstrate the applicability of the approach
proposed in Chapter 4 and discusses their results.
Chapter 6 summarises the achievements of this research work, discusses the limitations
of the work and recommends some future work.
Chapter 2
Literature Review
2.1 Introduction
Design of crude oil distillation systems, which consist of distillation columns and
heat recovery systems, is of great importance in refineries. The conventional design
procedure is to design the distillation columns first and then design their heat recovery
system (Watkins, 1979). Recently, increasing attention has been paid to heat-integrated
design of crude oil distillation systems, which considers the columns and their heat
recovery system simultaneously (Suphanit, 1999; Chen, 2008). This heat-integrated
design usually involves using numerical optimizations to find the optimal design
solution. However, it is very difficult for rigorous column models to handle a large
number of optimization variables; and they also suffer from convergence problems.
Consequently, researchers have developed shortcut column models, i.e. modified
Fenske-Underwood-Gilliland model, which may be employed in design and retrofit
optimization of crude oil distillation systems.
This chapter reviews various shortcut distillation column design methods, considering
their application to both simple and complex columns; and then discusses the design of
crude oil distillation columns using shortcut models. Finally, product specifications for
shortcut models and in refineries are addressed. Some existing methods of transferring
product specifications in industry to those used in shortcut models are also reviewed.
27
CHAPTER 2. LITERATURE REVIEW 28
2.2 Shortcut distillation column model
The shortcut distillation design model here refers to the F enske − U nderwood −
Gilliland or FUG model, which is an approximate method that has been widely used
for preliminary design and optimization of simple distillation processes (Seader and
Henley, 1998).
FUG model consists of the Fenske method which is based on total reflux condition and
calculates the minimum number of stages (Nmin ) for a given separation; the Underwood
method, which is based on minimum reflux condition and calculates the minimum reflux
ratio (Rmin ); and the Gilliland empirical correlations, which can determine the actual
number of stages required for a given separation. Nmin and Rmin are very important in
the preliminary design of distillation columns. Although these methods can be applied
readily by manual calculation, computer calculations are preferred, and the FUG model
is included in most computer-aided process design programs (Seader and Henley, 1998,
p. 492).
The FUG model relies on certain simplifying assumptions, such as constant relative
volatilities and constant molar overflow along each column section (Khoury, 2005).
2.2.1 Total reflux condition (Fenske method)
The total reflux condition can be achieved by operating the column at finite feed and
product output with a very high reflux rate or by operating it with no further input
of feed and no withdrawal of products and maintaining the internal boil-up and reflux
(Seader and Henley, 1998). For a given separation, a minimum number of stages (Nmin )
is required under the total reflux condition.
The column considered here is a conventional simple column, which has the following
features: a single feed, an overhead product, a liquid bottom product, multi-stage
column with one condenser at the top and one reboiler at the bottom. The method
assumes that the column diameter, the condenser and the reboiler, are large enough
to handle the internal reflux and boil-up required to achieve the total reflux condition
(Khoury, 2005, chap. 12).
An important assumption of this method is related to the vapour-liquid equilibrium

coefficient or K-value, which refers to the ratio of mole fractions of a component i in

vapour and liquid phases. The ratio can be written as:
Ki = yi /xi (2.1)
where yi and xi are the compositions of component i in the vapour and liquid products
respectively.
The relative volatility, defined by the ratio of K-values of any two components (i and
j), is assumed to be constant throughout the whole column (Seader and Henley, 1998).
αi,j = Ki /Kj (2.2)
For a binary distillation, if vapour-liquid equilibrium data and operating lines are
available, the minimum number of stages Nmin for a specified separation can be
determined by the McCabe-Thiele (1925) graphical solution on a Y − X diagram. The
Nmin for a given separation in a binary distillation can also be calculated by equations
discussed below.
Fenske (1932) developed a set of equations to calculate the minimum number of stages
for a given separation.
For a binary separation, the Fenske equation is shown

inEquation
2.3.
A and B in
xA xA
this equation denote the two components. The ratios xB and xB are the molar
d b
composition ratios in the top and bottom products respectively.

xA Nmin xA
= (αAB ) (2.3)
xB d xB b
For mixtures with more than two components or multi-component mixtures, two key
components between which the cut or fractionation is made, was introduced by Lewis
and his co-workers (Lewis and Wilde, 1928; Lewis and Smoley, 1930). The concept
of key components was adopted in the work of Fenske (1932), which allows multi-
component separations to be treated as separations of simple binary mixtures.
The Fenske equation for a multi-component mixture is shown in Equation 2.4.

xLK Nmin xLK
= (αLK,HK ) (2.4)
xHK d xHK b
where LK and HK are the light and heavy key components for a multi-component
mixture. αLK,HK is the relative volatility between LK and HK. Equation 2.4 can also
be written as:
RLK Nmin 1 − RHK
= (αLK,HK ) (2.5)
1 − RLK d RHK b
where RLK and RHK are the recovery of the light key component in the top product
and the recovery of the heavy key component in the bottom product, respectively.
Besides the two key components, no other components are involved in Equation 2.5.
Therefore, once a pair of light and heavy key components is chosen and its recoveries
are specified, the minimum number of stages (Nmin ) for the desired separation can be
determined. The distribution of all non-key components, in terms of recoveries in one
product, can then be estimated by Equation 2.6 (Seader and Henley, 1998).

Ri Nmin 1 − RHK
= (αi,HK ) (2.6)
1 − Ri d RHK b
By defining key components and recoveries in the Fenske equations, the problem of
determining Nmin for a given separation becomes relatively simple regardless of how
many components are contained in the mixture. The compositions of all non-key
components in each product can also be approximated.
The light and heavy key components can be either adjacent or non-adjacent in order
of volatility (King, 1980; Seader and Henley, 1998, chap. 9). If only two adjacent
components appear in both top product and bottom product, then the two adjacent
components are chosen to be the light and heavy key components. If more than two
components exist in both top and bottom products, then any two of these components
can be chosen as key components, which means the light and heavy key components can
be non-adjacent. The selection of key components and their corresponding recoveries
are directly related to the approximations of other non-key components, as shown
in Equation 2.6. Therefore, a suitable selection of a pair of key components is very
important for predicting product compositions. However, the challenge of choosing the
suitable pair increases with the bigger number of candidate key components.
The simplicity of the Fenske method is an advantage for predicting product composi-
tions, especially for a mixture involving a large number of components, such as crude
oil distillation or other separations in the petroleum industry. More will be discussed
in Section 2.3.
2.2.2 Minimum reflux condition (Underwood method)
Total reflux is one extreme condition for distillation, and can be approximated by the
Fenske method. The other extreme condition for a distillation column is the minimum
reflux.
Under the minimum reflux condition, Underwood (1948) developed sets of equations
to calculate the minimum vapour flow rate. The detailed discussion related to the
minimum reflux condition and how the derivation of the Underwood equations can be
found in many separation textbooks (King, 1980, chap. 9; Seader and Henley, 1998,
chap. 9; Smith, 2005, chap. 9). In this section, only some important features of the
Underwood method are addressed.
At the minimum reflux condition, an infinite number of stages for a given separation
is required, and at least one zone of constant composition (pinch zone) of all the
components exists in the column (King, 1980). In general, there will be one pinch zone
in the rectifying column section and one pinch zone in the stripping column section
(Smith, 2005). For a binary distillation at minimum reflux, the two pinch zones are
usually adjacent to the feed stage, as shown in Figure 2.1a. For a multi-component
distillation at minimum reflux, the pinch zones are located just above and below the
feed stage if all components are distributing (exist in both top and bottom products),
which is also shown in Figure 2.1a; if light non-key and heavy non-key components are
not distributing (only exist in either top or bottom product), the pinch zones in the
rectifying and stripping sections are away from the feed stage, which is shown in Figure
2.1b (Smith, 2005, p.167).
The Underwood method makes the following assumptions (Seader and Henley, 1998):
Constant vapour and liquid molar overflow in the rectifying section and in the
stripping section of a column.
Constant relative volatility through the whole column.
The Underwood method first solves an equation which relates to feed composition xf,i ,
thermal condition of the feed q, and relative volatility αi in order to determine a factor
φ, which lies numerically between the relative volatilities of the two key components.
This factor φ is the root of the Underwood method. The minimum reflux ratio in each
Top Product Top Product
Vmin
Feed Feed
V’min
Bottom Product Bottom Product
(a) Binary system or multi-component (b) Multi-component system with LLK

system with all components distributing and HHK components not distributing
(LLK: lighter than light key component;
HHK: heavier than heavy key compo-
nent)
Figure 2.1: Pinch zone locations for binary and multi-component mixtures (adapted
from Smith (2005, p. 167))
column section can then be calculated by applying the root to another equation. The
Underwood method is described as below:
1. Find the root of the Underwood equations (φ) by trial and error.
R
X αi xf,i
1−q = (2.7)
αi − φ
i=1
where R is the number of the components in the mixture; αi is the relate volatility
of component i.
For binary distillation (R=2), there is only one root which exists between the
relative volatilities of the two components:
α1 > φ > α2
For a multi-component mixture (R=n), multiple candidate roots exist between

the specified light key and heavy key components (King, 1980). The further away
the key components are from each other, in terms of volatility, the more roots
can be found, as shown below:
αLK > φ1 > α(LK+1) > φ2 > ... > α(HK−1) > φm > αHK
where m denotes the number of the roots.

A root has to be chosen from all possible solutions (φ1 , φ2 , ..., φm ) and applied
to Equation 2.8 to calculate the minimum reflux of this separation.
2. The minimum reflux in the rectifying section (Vmin ) is determined by
R
X αi di
Vmin = (2.8)
αi − φ
i=1
where di is the flow rate of component i in the top product.

0 ) can be calculated
The minimum vapour flow rate in the stripping section (Vmin
from Equation 2.9.
0
Vmin = Vmin − (1 − q)F (2.9)
3. After solving these equations, the minimum reflux ratio for the given separation
can then be determined:
Vmin
Rmin = ( )−1 (2.10)
D
The minimum reflux ratio depends on which root is chosen.
For a binary distillation, the Underwood equations can be easily solved using the three
steps listed above, since the components in the mixture are the light and heavy key
components and there is only one root lying between the volatilities of key components.
For multi-component distillations with only two adjacent distributing components, the
Underwood equations can still be solved as binary component calculations and achieve
accurate results (Shiras, Hanson and Gibson, 1950).
For multi-component distillations with non-adjacent key components, the Underwood

equations are difficult to solve, as multiple roots exist for Equation 2.7 but only one is
required. The flow rates of all the components in the top product (di ) are also required,
but they are unknown and need to be estimated. The minimum vapour overflow can
be approximated by applying the estimated di and one root φ to Equation 2.8. There
is another rigorous way for solving the Underwood equations which assumes all the
components lighter than the light key (LLK) and heavier than the heavy key (HHK)
are recovered entirely in distillate or bottom products (Hanson and Newman, 1977;
Treybal, 1979). The flow rates for these components are known from the feed. To
estimate the unknown di for distributing components between the light and heavy key
components, a method was suggested by Treybal (1979, p. 435-439) and King (1980,
p. 420). The method is that Equation 2.8 can be written as many times as there are
the values of φ obtained from Equation 2.7 and be solved simultaneously. Then both
the unknown di between the key components and the minimum reflux ratio can be
calculated. An illustrative example of this method can be found in Treybal (1979, p.
436).
Even though the assumption that all the LLK and HHK are recovered completely in
one product can provide estimated compositions for these components in the products,
it does not correctly describe the actual distributions of these components. A non-
key component may be away from the key components in the volatility and still be
distributing (King, 1979, p. 420). In the case of crude oil distillation, the pseudo-
components, generated by cutting the continuous temperature boiling curves, have
similar volatilities to their adjacent components. Therefore, applying this assumption
to crude oil distillation for estimating the product compositions can cause inaccuracy.
Other methods for estimating the flow rates of non-key components in distillate (di )
can also be used, such as those from the Fenske calculation at total reflux (Hanson and
Newman, 1977; King, 1980, p. 420; Smith, 2005).
2.2.3 Finite reflux condition and theoretical stages
To achieve a given separation specified by two key components, the actual reflux ratio
R and the actual number of stages N have to be greater than their minimum values.
The actual reflux ratio is generally estimated at some multiple of the minimum reflux
ratio, which can be written as:
R = k(R/Rmin ) Rmin (2.11)
The multiplier k(R/Rmin ) is assumed to be constant and is usually determined by

economic considerations. The optimal value for k(R/Rmin ) in the work of Fair and Bolles
(1968) is approximately 1.05. However, in practice, the values are chosen between 1.1
and 2.0 (Seader and Henley, 1998; King, 1980).
The actual number of stages for a given separation can be determined by empirical
correlations, in the form of either graphical methods or empirical equations. The
most successful and simplest empirical correlation method is the Gilliland graphical
correlation (Seader and Henley, 1998), which shows the relationship between the two
terms ( N −N R−Rmin
N +1 ) and ( R+1 ).
min
Since Gilliland derived the original plot, several researchers developed numerical
equations to represent it (Kister, 1992). The two most popular equations are developed
by Eduljee (1975) and Molokanov et al. (1972), as shown in Equation 2.12 and Equation
2.13 respectively. The latter can be used when high accuracy is required (King, 1980).
Y = 0.75 − 0.75X 0.5668 (2.12)

1 + 54.4X X −1
Y = 1 − exp (2.13)
11 + 117.2X X 0.5
Where
N − Nmin
Y = (2.14)
N +1
R − Rmin
X= (2.15)
R+1
The feed location can then be determined by Kirkbride correlation (Kister, 1992):
" 2 #0.206
NR B xf,HK xb,LK
= (2.16)
NS D xf,LK xdH K
2.2.4 Average relative volatility
In the FUG model, the relative volatility (α) is an important parameter. As discussed in
Section 2.2.1 and 2.2.2, both the Fenske and the Underwood methods assume constant
relative volatility throughout the whole column. The relative volatilities may vary
somewhat with composition and temperature inside a column, so it is necessary to use
average values (King, 1980, p. 397). Several methods for approximating the average
values of α for a column are summarized from Kister (1992, p. 106) and Smith (2005,
p. 166), as shown in Equation 2.17 to Equation 2.21.

2 ln(αtop ) ln(αbtm )
αav = exp (2.17)
ln(αtop ) + ln(αbtm )
αav = (αtop + αbtm )/2 (2.18)
αav = αf eed−stage (2.19)

√
αav = αtop αbtm (2.20)
√
αav = 3 αtop αmid αbtm (2.21)
where αav is the average relative volatility for a component; αtop , αbtm , αmid and
αf eed−stage are the relative volatilities of the component in the top, bottom, mid-column
and feed-stage of the column respectively.
The most commonly used approximation is Equation 2.20, for which the average α is
computed as the geometric mean value (King, 1980, p. 397; Seader and Henley, 1998,
p. 498; Kister, 1992). The feed-stage relative volatility, as shown in Equation 2.19, can
also be approximated as geometric-mean value (King, 1980, p. 397).
Since some assumptions have been made in the FUG model, the results from this model,
e.g. product compositions, will be less accurate than those obtained from more rigorous
models, which involve material balance, equilibrium balance, summation balance and
energy balance for each column stage (Smith, 2005, p.159). However, the FUG model is
simple, robust and fast; it can also provide a good preliminary design for a conventional
simple column. Consequently, a number of researchers have extended this model in
order to accommodate different column configurations and operating conditions, which
will be discussed in Section 2.2.5.
2.2.5 Extensions and applications of these shortcut methods
As discussed in Section 2.2.1 to Section 2.2.3, the shortcut distillation design methods
have their advantages compared to more rigorous models, such as simplicity of
calculation and robustness in convergence. However, the developments of these
shortcut methods (e.g. the Fenske method and the Underwood method) were based
on conventional simple distillation columns. In practice, distillation columns can have
complex configurations, e.g. column with side-strippers or side-rectifiers, column with
live steam instead of reboiler. Thus, extensions of the FUG model have been proposed
to accommodate these complex column configurations.
Glinos and Malone (1985) presented a method to extend the Underwood equations
to a complex distillation column with a side-stripper. The complex column was first
decomposed into two simple columns, and then the minimum vapour flow rates of the
two simple columns were calculated using the Underwood method. Fidkowski and
Krolikowski (1987) also extended the Underwood method to complex columns with a
side-stripper or a side-rectifier in order to calculate the overall reflux. As these methods
are restricted to ternary mixtures, they cannot be applied to n-component mixtures.
Carlberg and Westerberg (1989) applied the Underwood method to a multi-component

separation in several complex column configurations, e.g. multiple side-strippers and
side-rectifiers. The method decomposed the complex column into simple columns, and
then assumed that the light and heavy key components for each simple column were
adjacent. Therefore, only one Underwood root existed in each column, which made the
Underwood calculation relatively easy (see Section 2.2.2). However, assuming adjacent
key components restricts the application of this method to multi-component separations
which may have non-adjacent key components, e.g. distillation in petroleum industries.
Suphanit (1999) developed a shortcut column design model for crude oil distillation
columns, which involve multi-component separation, complex column configurations
(see Section 1.1) and non-adjacent key components. This model overcame the
Underwood limitation of constant molar overflow in column sections, and determined
the number of stages in the stripping section by consecutive stage-by-stage calculations.
However, it cannot be applied to retrofit column design and cannot automatically
specify the appropriate key components for a required separation. Gadalla (2003)
and Gadalla et al. (2003b) extended the model of Suphanit (1999) to retrofit column
design, but the selections of key components for a given separation were still carried
out manually. In the work of Chen (2008), a systematic method for selecting the
appropriate key components and recoveries was proposed. However, the method is
highly sensitive to initial guesses and has significant convergence problem; consequently,
feasible solution of key components cannot be guaranteed. Without appropriate key
components and recoveries, this modified FUG method of Chen (2008) cannot be used
to carry out the column design. As the works of Suphanit (1999), Gadalla (2003) and
Chen (2008) are highly relevant to the research in this thesis, more details of these
works will be discussed in the following sections.
2.3 Design of crude oil distillation columns
The current configuration of crude oil distillation columns began more than 80 years ago
(Miller and Osborne, 1938). Over the years, the costs of energy and capital cost have
changed dramatically, from higher capital cost to higher energy cost. Consequently, the
design of crude oil distillation systems began to change from the traditional approach
to more energy-efficient design, e.g. heat-integrated design approach, which considers
the crude oil distillation columns and their heat recovery systems simultaneously.
In this section, traditional design of crude oil distillation systems are reviewed first,
followed by heat-integrated design which usually involves optimizations of distillation
columns and their heat recovery systems. In the heat-integrated design of crude oil
distillation systems, simulations of the crude oil distillation columns are generally
required, which can be accomplished using rigorous column models (e.g. Aspen Plus)
or shortcut column models (e.g. FUG model). More discussions about the shortcut
column models for design of heat-integrated crude oil distillation systems will be carried
out in Section 2.3.2, due to their relevance to the work of this thesis.
2.3.1 Existing design and analysis of crude oil distillation systems
The conventional design of crude oil distillation column was pioneered by Packie (1941),
as discussed by Watkins (1979), Bagajewicz and Ji (2001a). In the work of Packie
(1941), empirical charts were used to express the relation among the 5-95 gaps and
overlaps, reflux ratio, and the number of stages of column sections. The 5-95 gaps
and overlaps (more details in Section 2.4) can be used as separation criteria for two
adjacent crude oil fractions. However, these empirical charts were based on experience
rather than rigorous calculation, therefore they can bring inaccuracy to the column
design and fail to find the optimal design. Moreover, Packie (1941) designed the crude
oil distillation column and heat recovery systems in a sequential manner, and no heat-
integration was considered.
Nelson (1958, chap. 16) presented a design procedure for crude oil distillation columns,
which also relied on empirical correlations. A similar design procedure was suggested by
Watkins (1979). In the work of Nelson (1958) and Watkins (1979), empirical rules were
presented for determining column features, e.g. the number of stages in each column
section, column temperatures, pumparound duties, etc. Although the importance of
heat exchanger network in the design of crude oil distillation systems was noted by
Watkins (1979), simultaneous design of distillation columns and heat recovery systems
was not considered.
Liebmann (1996) proposed an integrated approach for the design of heat-integrated

crude oil distillation systems. In his work, the atmospheric column was simulated
using the commercial simulation package, i.e. Aspen Plus; and the grand composite
curves (Dhole and Linnhoff, 1993) were employed to assess the appropriate design
of integrated crude oil distillation column. Liebmann (1996) decomposed the crude
distillation column into a sequence of simple columns, as shown in Figure 2.2.
The major advantage of the approach presented by Liebmann (1996) is that the
design of crude oil distillation column and its associated heat recovery system was
Off-Gas
Off-Gas Water
Water LN
LN
TPA
TPA A
HN
MPA D HN MPA
LGO
BPA BPA Steam
U LGO
Steam Crude HGO
Crude
HGO
Steam Residue Steam Residue
(a) Complex ADU configuration (b) Decomposed ADU configuration
Figure 2.2: Decomposition of the atmospheric distillation column (Liebmann, 1996)
considered simultaneously. Moreover, the decomposition approach provided guidance

for the development of shortcut models in the work of Suphanit (1999), Gadalla (2003),
Rastogi (2006) and Chen (2008). However, the column design of Liebmann (1996) was
performed by rigorous simulators, which can be difficult to converge.
A rigorous procedure for design of crude oil distillation systems was developed by
Bagajewicz and his co-workers (Bagajewicz and Ji, 2001a; Bagajewicz and Soto, 2001b;
Bagajewicz and Soto, 2003). The aim of the approach was to design energy-efficient
crude oil distillation columns and the heat exchanger network. First, by using rigorous
simulator, the method set energy target to find the optimal column condition, e.g. pump
around duty, steam flow rates; then, a heat exchanger network was designed based on
the previous optimal column design results. In this method, both the columns and
the heat exchanger network have individually optimal design, however, it is not sure
whether the columns and the heat recovery system together is optimal. Furthermore,
an initial design of crude oil distillation system was required in the method, which was
obtained from Watkins (1979).
In order to find the optimal design of crude oil distillation systems, in terms of
minimum total cost or maximum profit, related optimizations were carried out by
many researchers (Seo, Oh and Lee, 2000; Basak, Abhilash, Ganguly and Saraf, 2002;
Inamdar, Gupta and Saraf, 2004; More, Bulasara, Uppaluri and Banjara, 2010). In
these design optimizations, rigorous column models were applied, either by using
rigorous simulation packages, e.g. Aspen Plus (More et al., 2010) or by building
column models from rigorous equations, e.g. MESH equations (Basak et al., 2002). The
column design and heat recovery systems were considered, however, no details about the
heat recovery systems were presented. Most optimizations were formulated as mixed-
integer non-linear programming (MINLP) problems. However, these rigorous column
models can significantly affect the convergences of the MINLP optimizations, as these
rigorous models contain considerable information, e.g. flow rates and compositions of
all streams, temperatures and pressures of all stages, products properties (More et al.,
2010).
For design and optimization of crude oil distillation systems, instead of using rigorous
column models, simpler column models can also be applied to represent the crude oil
distillation column.
Liau, Yang and Tsai (2004) developed an optimization model using artificial neural
network to represent the crude oil distillation column, in order to optimize the
production of the column. This statistic model can help inexperienced operators find
the optimal operating conditions for the crude oil distillation column. However, a large
number of rigorous simulations are required to build and test this model, which means
it can only be applied to existing systems. The black-box nature of neural network can
also bring difficulties when further tuning of the model is needed.
Shortcut column models, i.e. modified FUG models, were applied to the design of
crude oil distillation systems, which included column design and its heat recovery design
(Suphanit, 1999; Gadalla, 2002; Rastogi, 2006; Chen, 2008). The detailed review of
these models will be discussed in Section 2.3.2.
2.3.2 Shortcut models for crude oil distillation columns
Due to the complexity of the rigorous distillation models, it can be time-consuming

or even impossible to obtain feasible design solutions for crude oil distillation systems.
Therefore, it is worthwhile to develop shortcut models for crude oil distillation columns;
these models are relatively simple, accurate enough for preliminary design, and robust
in convergence. Shortcut models for design and retrofit of heat-integrated crude oil
distillation systems (Suphanit, 1999; Gadalla, 2003; Rastogi, 2006; Chen, 2008) are
reviewed.
Suphanit (1999) modified the FUG model and introduced a revised shortcut design
model. This approach overcame some limitations of the FUG model, in particular, the
assumptions of constant vapour fow rate and the estimation of the number of stages in
refluxed stripper. Using this shortcut model, Suphanit (1999) assessed different column
configurations: columns with side-strippers or rectifiers or side-exchangers, Petlyuk
column (Petlyuk, 1965), complex columns with live steam, and crude oil distillation
columns. The decomposition concept presented in Liebmann (1996), was used in this
model to divide the complex columns into simple ones, as shown in Figure 2.2 (Section
2.3.1). The major features of the modification are outlined below:
Enthalpy balance calculations were applied to relax the FUG assumption of

constant molar overflow in each column section. First, the Underwood method
was used to estimate the vapour flow rates at the top and bottom pinch zones,
0
Vmin,pinch and Vmin,pinch , as shown in Figure 2.3. Then, enthalpy balances were
carried out around the top section to determine the minimum vapour flow rate
at the top of the column, Vmin,top and the minimum condenser duty. Finally the
reboiler duty and the minimum vapour flow rate at the bottom of the column,
0
Vmin,bottom , were calculated from the overall and bottom enthalpy balances,
respectively.
Top enthalpy
balance
Top Product
Vmin, pinch
Feed
Overall
enthalpy
balance
V’min, pinch
Reboiler
enthalpy
balance
Bottom Product
Figure 2.3: Modification of the FUG method to overcome the assumption of constant
vapour flow rates (adapted from Suphanit (1999))
The product compositions were approximated by interpolating between product

compositions predicted by the Fenske and the Underwood methods.
To estimate the number of stages in a refluxed stripper at finite reflux, the

Gilliland correlation was only applied in the rectifying section. In the stripping
section, consecutive flash calculations were carried out from the bottom stage to
the feed stage.
The shortcut model of Suphanit (1999) can only be used in grassroots design. However,
column retrofit is frequently of interest to make the best use of the existing equipments
and achieve new processing objectives with minimum capital investment. Moreover,
similar to the conventional FUG model (Section 2.2), this revised FUG model also
requires key components and recoveries as specifications for each simple column. The
suitable key components and recoveries in the work of Suphanit (1999) were selected by
trial and error, which is inefficient when a large number of pseudo-components existed.
Gadalla (2003) extended the modified shortcut model of Suphanit (1999) to accom-
modate retrofit design of simple distillation columns, complex columns, and crude oil
distillation column. In the work of Gadalla (2003), the existing number of stages in each
column section and the steam flow rates were fixed; then the flow rates, compositions
and temperatures of all products were calculated. The calculation was repeated until
the calculated number of stages of each column section corresponded to the existing
values. Gadalla (2003) validated the simulation results of the extended shortcut model
by comparison with the results of HYSYS simulations.
Gadalla et al. (2003b) also presented a method for transforming traditional product
specifications of crude oil distillation columns into key components and recoveries for
each simple column. Rigorous simulations and trial and error were required to identify
the key components and their recoveries, causing this method can only be applied to
existing columns.
Rastogi (2006) further extended the shortcut model of Suphanit (1999) and Gadalla
(2003), by taking into account pressure drop in the atmospheric column. He also further
developed the shortcut model for applications to the vacuum distillation column.
As discussed in Section 2.2, both the Fenske method and the Underwood method
require specifications of key components and their corresponding recoveries. However,
the conventional design specifications in refineries use product boiling properties, e.g.
temperature boiling curves. In the works of Suphanit (1999), Gadalla (2003), Gadalla
et al. (2003b) and Rastogi (2006), the transformation of specifications from refineries
to specifications of shortcut models were carried out manually using trial and error.
Chen (2008) proposed a systematic approach for linking the specifications from industry
and those of shortcut models. More information about the the products specifications
from industry will be discussed in Section 2.4.1. The methods proposed by Chen (2008),
Gadalla et al. (2003b) and other research related to transferring product specifications
of refineries into those of shortcut models (Gilbert et al., 1966; Alattas et al., 2011)
will be reviewed in Section 2.4.3.
2.4 Product characteristics for crude oil distillation columns
In this section, products quality specification in conventional CDU design and in

shortcut design are discussed. Existing methods relating to the two kinds of
specifications are also discussed.
2.4.1 Industry product specifications for crude oil distillation columns
Crude oil is an exceedingly complex mixture, consisting of countless hydrocarbon

compounds ranging from methane, with only one carbon atom, to large compounds
containing 300 and more carbon atoms, as well as sulfur, nitrogen and metals, etc
(Jones and Pujado, 2006). A complete component-by-component analysis of crude
oil is an impossible task; hence, a true boiling point distillation curve (TBP curve)
is used to represent the composition of a crude oil (Watkins, 1979). TBP curves
measure the volume percentage distilled against the corresponding temperature in
a batch distillation, using a large number of stages and high reflux ratio (Parkash,
2003). TBP curves are normally only run on crude oils and not on petroleum products
(Watkins, 1979; Parkash, 2003). A typical crude oil TBP curve and its required product
fractions are shown in Figure 2.4.
Instead of TBP curves, ASTM curves (American Society for Testing Materials) can
also be used to represent the qualities of crude fractions. ASTM curves are measured
in a rapid batch distillation employing no stages or reflux between the stillpot and the
condenser (Watkins, 1979).
Another laboratory distillation curve is the EFV curve (Equilibrium Flash Vaporiza-
tion), which can be run at pressures above atmospheric or under vacuum, whereas
the TBP and ASTM distillations can only be used at atmospheric pressure or under
vacuum (Parkash, 2003). The EFV curves are seldom used due to the inconvenience,
cost or other issues (Watkins, 1979).
Even though these boiling curves are constructed under different distillation conditions,
it is possible to translate one curve to another by conversion correlations (Riazi and
Daubert, 1986; Jones and Pujado, 2006, chap. 1; Fahim, Sahhaf and Elkilani, 2010,
chap. 3). Many commercial simulation packages have built-in facilities for performing
the conversions, e.g. Aspen Plus, HYSYS.
TBP
Residue
HGO
LGO
Kerosene
Naphatha
OffGas
Volume percentage distilled
Figure 2.4: True boiling point curve of a crude oil
In addition to boiling curves, a number of bulk properties can also be used to further
characterize crude oils and their fractions. These properties include API Gravity, Reid
Vapour Pressure, Pour Point, Sulfur Content, End Point, Salt Content, Metal Content,
etc (Nelson, 1958; Gary and Handwerk, 2001). Each fraction may emphasize one or
more properties as its specifically important features. Similar to boiling curves, these
bulk properties can be set in rigorous simulation packages, while specifying a refinery
column.
Because of the complex composition, crude oil and petroleum fractions are usually
characterized as a mixture of discrete pseudo-components (Nelson, 1958). Each pseudo-
component corresponds to several or more unknown actual hydrocarbons, and is
assigned an average boiling point on the TBP distillation curve (Fahim et al., 2010).
This allows crude oil to be treated as a defined multi-component mixture, which can
be used in the calculations of crude oil distillation column.
Separation criteria in the refining industry are quite different to those in conventional
chemical processes. In refineries, three terms are used to describe the degree of
separation between two adjacent fractions (Packie, 1941; Watkins, 1979), as shown
in Figure 2.5.
Cut volume: the volumetric yield point between two fractions
Cut point: the temperature at which two fractions are intended to be separated
(Jones and Pujado, 2006, chap. 1). Watkins (1979) gave the definition of this
term as:
1/2(T100%L + T0%H )
where T100%L and T0%H stand for the temperature at which 100 volume percent
of light fraction is distilled and the temperature at which 0 volume percent of
heavy fraction is distilled.
T T100%L
Heavy fraction
T95%L
TBP cut
temperature
(T5%H-T95%L) Gap
T5%H
Light fraction
TBP cut T0%H
volume
Volume percent distilled
Figure 2.5: Temperature relationships around the cut point between adjacent frations
(Watkins, 1979, p. 22)
T emperature gap (or overlap): degree of separation between two adjacent

fractions. Typically, the temperature gap is expressed as the difference between
the 95 volume percent temperature of a light fraction and the 5 volume percent
temperature of the adjacent heavier fraction. The temperature difference may be
positive (gap) or negative (overlap). A gap indicates good separation while an
overlap indicates poor separation (Jones and Pujado, 2006, p.117).
T 5 - T 95 gap (overlap) = (T 5%H − T 95%L) (2.22)

A crude oil and its fractions can be illustrated in Figure 2.6.
Figure 2.6: TBP curves of a crude oil and its fractions for an atmospheric distillation
column (Parkash, 2003, p. 4)
Since product specifications in refineries are mainly dependent on cut point and
temperature gaps, as shown in Figure 2.6, they can not be applied directly into
shortcut models which require key components and recoveries, as discussed in Section
2.2. Therefore, methods for transferring the two kind of specifications are needed.
2.4.2 Product specifications for shortcut models
As discussed in Section 2.4.1, conventional design specifications of a refinery column

is defined in terms of cut point and temperature gap, and product flow rates
(Watkins, 1979). However, conventional shortcut distillation models (Section 2.2)
require specifications of key components and recoveries to characterize the separation.
Therefore, extended shortcut models (Suphanit, 1999; Gadalla, 2003; Rastogi, 2006;
Chen, 2008) cannot be directly applied to refinery distillation processes.
In these shortcut models, crude oil is represented by a finite number of pseudo-

components; the complex crude oil distillation column is decomposed into a series
of simple columns (Liebmann, 1996). Each simple column requires light and heavy
key components and their recoveries as specifications. The key components have to be
chosen from the defined set of pseudo-components of the crude oil, which number is
usually more than 20 or even 30 (Fahim et al, 2010, chap. 3). However, it is not easy
to choose the light and heavy key components in a multi-components mixtures (see
Section 2.2). Furthermore, the product properties obtained from these shortcut models
are in the form of pseudo-component compositions, rather than temperature boiling
curves and cut points. A translation from pseudo-component composition to products
temperature boiling curves is therefore required. The problem of identifying the suitable
key components and recoveries of each simple column to generate the desired crude
oil fractions, is therefore an important issue. Existing methods for choosing the key
components and recoveries will be reviewed in Section 2.4.3
2.4.3 Existing methods for characterizing crude oil products in

shortcut models
Gadalla et al. (2003b) proposed a method for selecting suitable key components and
recoveries. The method is based on the material balance of a crude oil distillation
column, and requires data from a rigorous simulation with a standard specifications,
such as product flow rates or cut points. The main procedure is summarized below:
1. For a given crude oil, the cut points and temperature gaps of each pair of adjacent
fractions were calculated using the required TBP curves of the crude oil and
various products. For a given column configuration, a crude oil distillation
column was simulated using the cut points and temperature gaps as product
specifications. From the converged simulation results, the product compositions
in terms of mole fraction of each pseudo-component were calculated.
2. The given column configuration was then decomposed into an equivalent sequence
of simple columns (Liebmann, 1996). For each product, the recoveries of all
pseudo-components with respect to the feed of the simple column were calculated.
3. The light and heavy components, which are the candidates of light and heavy key
components, are identified using one of the methods in Table 2.1.
Table 2.1: Method for defining light and heavy components (Gadalla et al., 2003b)
Method1 Method2
Ki,n = yi,n /xi,n δ = xi,n − xi,n−1
Ki,n > 1 Light δ <1 Light
Ki,n < 1 Heavy δ > 1 Heavy
Ki,n = 1 Ignore δ = 1 Ignore
where Ki,n denotes the equilibrium constant of component i on the draw stage
n, while yi,n and xi,n denote the corresponding compositions in the vapour and
liquid phases respectively. n − 1 denotes the stage above the draw.
4. For each simple column, a pair of light and heavy key components are chosen
from the light and heavy components respectively using one of the methods in
Table 2.1. Given the two key components and their recoveries from the rigorous
simulation, material balance calculation over each column was carried out by the
shortcut model in Suphanit (1999), in order to predict product flow rates and
compositions. The calculation procedure starts from an initial guess of LK, HK,
RLK and RHK , and then iteratively improved by trial and error until the product
flow rates and compositions correspond to those in the rigorous model.
As illustrated above, this method requires a rigorous simulation, which means it can
only be applied to retrofit design of existing crude oil distillation columns (Chen,
2008, chap. 3). Moreover, the identification of key components and recoveries is not
carried out automatically; intervention and judgement from designers are required, e.g.
defining potential key components by the methods described in Table 2.1.
Chen (2008) developed a new systematic approach for identifying key components and
their recoveries. This method, supported by an optimization model, is applicable to
both grassroots and retrofit design. The summary of the method is as follows:
1. For a given crude oil TBP curve and the desired product outputs, three TBP
points and the product flow rate are used to specify a product. Only n − 1
products can be specified (n is the total number of products). The three TBP
points are the temperatures at which 5%, 50% and 95% of an oil fraction is
vaporized, which are referred to as T 5, T 50 and T 95. The reason for selecting
these three TBP points is that T 5 and T 95 are linked to temperature gap (product
specification in the refineries) and T 50 is used to control the middle point of a
boiling curve and the shape of the curve (Chen, 2008, p. 60). In addition to the
quality criteria, product quantity is also controlled by the bottom flow rate (B)
or distillate flow rate (D).
2. Choose a set of LK, HK and their recoveries and apply them to shortcut models.
The results from shortcut models in terms of pseudo-component composition are
then translated to a TBP curve for each product. Specifically, three calculated
TBP points are compared, in the form of T 5%calc , T 50%calc and T 95%calc . The
flow rate Bcalc or Dcalc can also compared using the shortcut models.
3. An optimization model is then used to minimize the residual between the

calculated values and the specified values. The objective function is defined as:
F (X) = [f1 (X), f2 (X), f3 (X), f4 (X)]T = 0 (2.23)
where
f1 (X) = T 5%spec − T 5%calc

f4 (X) = (Bspec − Bcalc )
X = [x1 , x2 , x3 , x4 ]T
and x1 , x2 , x3 , x4 denote LK, HK, RLK , RHK respectively

From a given initialization of the four variables (LK, HK, RLK , RHK ), the
Levenberg-Marquardt (LM) algorithm is used to iteratively update the values
until the deviations between the calculated values and specified values are less
than an acceptable tolerance. In the updating procedure carried out by the LM
algorithm, the integer variables (LK, HK) are treated as continuous variables
and then rounded up to the nearest integer values.
The method of Chen (2008) provides a systematic way of searching for appropriate
key components and recoveries, without using data from rigorous simulations, as was
required in the method of Gadalla et al. (2003b). However, failure to converge is a
significant problem in this approach. Further discussion about the convergence problem
will be discussed in Section 3.2.2.
Alattas et al. (2011) presented a fractionation index (FI) model for refinery planning
optimization. In modern refineries, product planning is a vital part of their operation
(Grossmann, 2005); therefore it is worthwhile to develop an accurate and effective
optimization model. The FI model employs a shortcut calculation for predicting
product yields and qualities, by applying the equation presented in Geddes (1958):

xi,top FI xo,top
= (αi,o ) (2.24)
xi,btm xo,btm
where xi,top , xi,btm denote the compositions of component i in the top and bottom
products respectively; xo,top , xo,btm are the compositions of the reference component o
in the top and bottom products respectively; αi,o is the relative volatility of component
i with respect to the reference component o.
The f ractionation index in this model, which was first proposed by Geddes (1958),
is the slope of a straight line, as shown in Figure 2.7. In a multi-component mixture,
if the reference component is defined and the relative volatilities of other components
are calculated, the fractionation index can be used to predict the product distribution
ratios (xi,top /xi,btm ).
Log (x i, top /x i, btm )
3
Slope
2
1
-1 0 1 2
-1 Log(α i, o )
-2
Slope -3
Figure 2.7: Component distribution ratios for a fractionation column (Alattas et al.,
2011)
The approach for predicting product compositions using the fractionation index method
is very similar to that of the Fenske method. The Fenske equation for estimating
compositions of non-key components (Equation 2.6) can be re-arranged:

xi,top xHK,top
= (αi,HK )Nmin (2.25)
xi,btm xHK,btm
From Equation 2.25 and Equation 2.24, it can be seen that they are very similar to
each other, e.g. a reference component is required and an exponent is associated with
relative volatility.
However, there are still some differences. Firstly, the physical insight of Nmin is the
minimum number of stages for a given separation (Section 2.2.1); the fractionation
index can have two values, which are related to the number of stages in the rectifying
and stripping sections respectively (Geddes, 1958; King, 1980, p. 434). Secondly, Nmin
is calculated by specifying two key components and recoveries; the fractionation index
in the work of Geddes (1958) was derived from the Log(xi,top /xi,btm ) Vs Log(αi,o ) plot,
and assumed fractionation index values were used in his following examples.
Gilbert et al. (1966) presented a method for introducing the fractionation index into
crude oil distillation. He developed equations which can describe the relationship
between the fractionation index and product distributions; he also derived equations
for defining the reference components.
Alattas et al. (2011) applied the methods of Geddes (1958) and Gilbert et al. (1966)
to a CDU product planning model. For the relative volatilities (α), Alattas et al.
(2011) adopted the suggestion of Jakob (1971), which used the component equilibrium
constant K as an approximation for the relative volatility α. To use the FI method,
Alattas et al. (2011) modeled the complex crude oil distillation column as a series of
simple fractionation units, as shown in Figure 2.8. Given the feed crude oil assay, feed
condition, FI values, mass balance of these simple columns were carried out to predict
product compositions. The objective function was to maximize one of the product flow
rates. The cut temperatures associated with the maximized value of a flow rate can
also be determined.
T4
T3
T2
Feed
T1
Figure 2.8: CDU representation for the product planning model using FI method
(Alattas et al., 2011)
The fractionation index model provided a shortcut method for calculating all the
product flow rates or maximizing one product flow rates without the expense of detailed
energy, equilibrium or momentum calculatiosn, as noted by Alattas et al. (2011).
However, the values of the fractionation index are required in this model, and the
fractionation index values used in Alattas et al. (2011) were generated from column test
runs. If crude oil distillation column is not available, then obtaining the fractionation
index values is not a straightforward process. Furthermore, only product flow rates
were optimized in this model, and no detailed product boiling properties (e.g. TBP
points) were considered.
2.5 Concluding remarks
In this chapter, various methods for design models of crude distillation columns were
reviewed. Among these models, shortcut design methods for the crude oil distillation
columns have attracted increasing attentions due to their simplicity and robustness in
convergence. Even though the existing shortcut models (Suphanit, 1999; Gadalla, 2003;
Rastogi, 2006; Chen, 2008) have demonstrated their advantages in the optimization
of heat-integrated CDU systems, there are several drawbacks associated with these
models.
The limitations of the existing approaches can be summarized as follows:
The compositions of product using these shortcut models are calculated by

interpolating between the results from the Fenske method and the Underwood
method. The Underwood calculation requires more effort to solve than the Fenske
equations. If unsuitable key components and recoveries are given, the Underwood
assumption that all the components lighter than the light key and heavier than
the heavy key components are totally recovered in one product (Sections 2.2.2)
can increase the inaccuracy of the product compositions.
Products specifications in refineries and in established shortcut models are

very different from each other; therefore, a method for translating these two
specifications is very important. The method of Gadalla et al (2003b) is
applicable to retrofit design and requires analysis and judgements from designers.
Furthermore, each iteration of this method is carried out by trial and error, which
is potentially time-consuming.
Although the methodology of Chen (2008) addresses the problem in a systematic

way, the resulting mixed-integer non-linear problem is difficult to solve. Appro-
priate initialization of key components and recoveries (LK, HK, RLK , RHK ) is
extremely important. Treating the integer variables (LK, HK) as continuous
variables and rounding up to the nearest integers can also create infeasible
solutions.
The product planning model from Alattas et al. (2011) applied the fractionation
index method to predict product qualities of a crude oil distillation column.
Obtaining the fractionation indices is not straightforward for designers without
experience or suitable laboratory equipments. Moreover, only the product flow
rates are considered in this model. The TBP points of the products are not
considered.
Therefore, a new systematic approach to translate refinery products specification to

shortcut models is needed. The method should be simple, sufficiently accurate, robust,
and easy to incorporate to the overall crude distillation optimization framework (Chen,
2008).
Chapter 3
Shortcut Modelling of Crude Oil

Distillation Columns
3.1 Introduction
Crude oil distillation is a very important process in petroleum refineries. In order

to design crude oil distillation columns and the heat recovery systems simultaneously,
various shortcut distillation models have been developed, rather than using rigorous
models. Even though the shortcut distillation models have advantages, in terms of
simplicity and robustness in convergence, for the overall optimization (Rastogi, 2006;
Chen, 2008), there are still some problems and limitations.
Product requirements in petroleum industries cannot be applied directly in the shortcut

distillation models; therefore a systematic method to connect these two products
specifications is needed. In this chapter, further analysis of the limitations in the
existing methods (Gadalla et al. (2003b) and Chen (2008)) will be addressed. Next,
a shortcut method is proposed to predict product property (e.g. boiling temperature
points) and provide key components and recoveries. Evaluations of this method, in
terms of accuracy, are carried out with the support of rigorous simulations. This
shortcut method is applied to simple columns, complex columns and atmospheric
column, and illustrated by some examples, in which the results are compared to those
of rigorous simulations.
54
CHAPTER 3. SHORTCUT MODELLING 55
3.2 Further analysis on the limitations of the existing

methods for connecting industry product specifica-
tions to those of shortcut models
In the shortcut distillation models, some key points are worth discussing, because they
can provide guidance for finding the limitations of the existing methods and provide
opportunity to extend them.
3.2.1 Effect of reflux ratio on predicting product compositions in

shortcut models
As discussed in Section 2.2, the FUG shortcut distillation models are based on the
Fenske method and the Underwood method, which correspond to the minimum reflux
condition and the total reflux condition respectively. For a given separation under
actual reflux condition, the reflux ratio is bigger than the minimum reflux ratio, but
smaller than the total reflux ratio (infinite reflux). In other words, the actual reflux is
between the two extreme conditions.
Both the Fenske and the Underwood methods require specifications of light and
heavy key components and their recoveries, in order to predict product compositions
(Section 2.2.1 and Section 2.2.2). Given key components and recoveries, the product
compositions can be determined using Fenske method (Equation 2.3 to Equation 2.6).
For the Underwood method, only providing key components and their recoveries are not
enough to predict product compositions; assumptions are needed. These assumptions
are that the components lighter than the light key are entirely recovered in the top
product and those heavier than the heavy key are entirely recovered in the bottom
product. The compositions of the components between the two key components and the
minimum reflux ratio are determined by simultaneously solving a number of equations.
These equations are written in the form of Equation 2.8, with the unknown reflux ratio,
multiple Underwood roots between the two key components, and unknown compositions
of intermediate components between the two key components (see Section 2.2.2 for
detailed information).
Since the actual operating condition in terms of reflux ratio is between the two extreme
conditions, i.e. the Fenske and the Underwood methods, both methods can estimate
the product compositions, Suphanit (1999) proposed a method to predict the actual
component compositions by interpolating the results obtained from the two extreme
conditions. The reflux ratio in the Fenske condition is infinite, but the reflux ratio in
Underwood condition is a finite number. Therefore, a term R/(R + 1) was used in
Suphanit (1999), as shown in Table 3.1.
Table 3.1: Interpolation method for determining product compositions in the work of
Suphanit (1999)
Reflux Condition R/(R + 1) xi

Total Reflux (Fenske) R∞ /(R∞ + 1) x i∞
Actual Reflux Ract /(Ract + 1) ?
Minimum Reflux (Underwood) Rmin /(Rmin + 1) ximin
where xi∞ and ximin are product compositions estimated from total reflux and minimum
reflux conditions respectively; R∞ , Ract and Rmin are the reflux ratios under Fenske,
actual and Underwood conditions respectively.
As shown in Table 3.1, the values required by this interpolation method are: xi∞ ,
calculated from the Fenske method, the ximin and Rmin , calculated from Underwood
method, and Ract , which can be approximated by assigning a multiple (kRact /Rmin ) to
the minimum reflux ratio.
This interpolation method of Suphanit (1999) was adapted from Treybal (1979, p:
435-441), in order to estimate product compositions under actual reflux condition.
However, Treybal (1979) proposed this interpolation method on the assumption that
all the components lighter than light key are totally recovered in the top product
and all the components heavier than heavy key are totally recovered in the bottom
product; he only applied this interpolation to the components between the light
and heavy key components. However, Suphanit (1999) applied this interpolation to
predict compositions of all the components in crude oil distillation columns (detailed
information is not documented in the thesis of Suphanit (1999) and is only available in
the original code).
An interesting behavior observed by Stupin and Lockhart (1968), as shown in Figure

3.1, illustrates the product distribution ratios (xi,d /xi,b ) at various reflux conditions.
This observation was further explained in King (1980, page: 434-436), Seader and
Henley (1998, p. 512-514).
In Figure 3.1, four curves describe the product distribution ratios at various reflux
conditions. Curves 1 and 4 correspond to the total reflux and the minimum reflux
Log (x i, d /xi, b )
1 Total reflux 4 3
2 High reflux (~ 5 Rmin) 1
3 Low reflux (~ 1.1 Rmin)
4 Minimum reflux 2
Light key
Heavy key
Log (α i )
Figure 3.1: Distribution ratio of components at various reflux conditions (King, 1980,
page: 435)
respectively, and curves 2 and 3 to high reflux and low reflux respectively. As the
reflux ratio decreases from the total reflux condition – position 1 in the Figure 3.1, the
component distribution curve first moves away from the minimum reflux to position
2, where the reflux ratio is approximately 5 times Rmin . As the reflux ratio is further
reduced, the distribution curve then moves back toward the total reflux condition.
When the reflux ratio reduces further, the distribution curve moves to position 3,
where the reflux ratio is very close to the minimum value (1.1 times Rmin ). Tsubaki
and Hiraiwa (1972) have also explored these trends and methods for analyzing them
quantitatively.
It might be expected that a component distribution curve under actual reflux condition
would lie between those at the minimum reflux and total reflux conditions. However,
from these curves in Figure 3.1, the component distribution at finite reflux may actually
lie outside the two limits; it is bounded only if the reflux ratio is very small (less than
1.1 Rmin ). For this behavior, Stupin and Lockhart (1968) provide an explanation that
is consistent with the Gilliland correlation. As the reflux ratio decreases from total
reflux while maintaining the specified split of the two key components, the number
of stages required increases slowly at first, but later rapidly towards the minimum
reflux. Consistently, as the reflux is decreased from total reflux, the large loss of reflux
cannot be adequately compensated by the increase of stages, which cause the inferior
distribution of non-key components, as shown in curve 2 in Figure 3.1. Therefore,
interpolating product compositions between those obtained from the total reflux and
minimum reflux may not always predict values closer to the actual ones, especially
when actual reflux ratio is high.
In the heat-integrated design of crude oil distillation columns (Suphanit, 1999; Gadalla,
2003; Rastogi, 2006; Chen, 2008), the crude oil distillation column is decomposed into
a series of simple columns (Liebmann, 1996). If a complex distillation column, as
shown in Figure 3.2a, is decomposed into two simple columns, shown in Figure 3.2b, a
hypothetical condenser can be assumed at the top of the first column. This hypothetical
condenser provides liquid reflux to the first column and net feed to the second column.
The value of kRact /Rmin is one of the degree of freedoms for a simple column; it is
required to be defined in the beginning for column simulation and then set as variables
in the following optimizations (Suphanit, 1999; Gadalla, 2003; Rastogi, 2006; Chen,
2008). In the work of Suphanit (1999), a range of 1.05 to 2 for kRact /Rmin was set
as lower and upper bounds. In the examples and case studies of Chen (2008), most
optimal value of kRact /Rmin was between 1.1 to 1.7.
Off-Gas
Off-Gas
Water
Water
Distillate
Distillate
Hypothetical
condenser
Side-stripper steam
Feed
Feed Side-product
Main Steam Side-stripper steam
Side-product Main Steam
Bottom product Bottom product
(a) A complex column with one side-stripper (b) Decomposed configuration
Figure 3.2: A complex column with one side-stripper and its decomposed configuration
(adapted from Suphanit (1999, chap. 3))
With bigger values of kRact /Rmin , the interpolation between the Fenske and the
Underwood methods may not always be the most appropriate way to predict product
compositions. King (1980, p. 436) suggested that the component distributions
calculated for total reflux should be a good approximation to the actual distributions
in the range of reflux ratios 1.15 to 1.25 times the minimum. Seader and Henley (1998,
p. 514) also provided a suggestion that: at a reflux ratio 1.3 time the minimum, the
non-key component distributions are close to those estimated by the Fenske method
for total reflux conditions.
The Fenske method itself may also be a good way to estimate the component
distributions for a crude oil distillation column; it is far simpler than the interpolation
method proposed in Suphanit (1999). However, for a crude oil distillation in the
decomposed configuration, no work has been done so far to predict component
compositions using the Fenske method itself. Moreover, the observation of Stupin
and Lockhart (1968) in Figure 3.1 is only a graphical presentation; it was not carried
out on the specific distillation column, i.e. decomposed crude oil distillation column,
and no further application of this observation has been reported. Therefore, validations
of the Fenske method for predicting product compositions are needed, which will be
carried out in Section 3.3.
The reason for trying to find a simple way to estimate product compositions is
that current interpolation method limits the shortcut column design, particularly on
transferring the product specifications in industry to those required in the shortcut
model. The limitation will be summarized in Section 3.2.2.
3.2.2 Algorithm analysis of the existing methods
In Section 2.4, different product specifications in the shortcut models and in the
petroleum industries have been discussed. The industry requirements of product
quality, in terms of boiling points curve (e.g. TBP curve) and temperature gaps, need
to be translated into the specifications of the shortcut models, in terms of light and
heavy key components and the associated recoveries.
To search for suitable key components and recoveries, the ideal method should be: easy
to control, less designer influence, fast and robust in convergence and accurate enough
for predicting product qualities.
The search method of Gadalla et al. (2003b), shown in Figure 3.3, is based on
R/Rmin (assumed);
LK, HK, RLK, R HK
(from rigorous simulation)
Trial and error
Check calculated product qualities

( x i, d x i, b B D) and TBP curves
close enough to the specified values
Figure 3.3: Method of searching for key components and recoveries in Gadalla et al.
(2003b)
results from a rigorous simulation; hence, it provides a reasonable initial guess for
key components and their recoveries. Also, by using the judgement and experience of
the designers, the search range is reduced compared to randomly updating the values
of key components and recoveries. However, this method can not be applied in the
grassroots design, and requires trail and error to manually update the four variables
(LK, HK, RLK and RHK ).
Compared to the search method of Gadalla et al. (2003b), the search method in the
work of Chen (2008) can be applied to both grassroots and retrofit design. Given
industry specifications (T 5%, T 50%, T 95% and product flow rate), this method can
systematically find the corresponding specifications (key components and recoveries)
for the shortcut model. The search algorithm of Chen (2008) is shown in Figure 3.4.
R/Rmin, LK, HK, RLK, RHK

(from initial guess)
1. Levenberg-Marquardt (LM)
1. Check T5, T50, T95 and B or D
Algorithm to update LK, HK,
2. Check if the column design is feasible:
RLK, R HK
Stream temperatures, pressures;
2. Treat LK, HK, R LK , RHK as
Condenser and reboiler duties;
continuous variables;
Pumparound temperatures, duties; Round up the new LK, HK
Number of stages of each section; values to the nearest integers
...... 3. Manually update R/Rmin
Figure 3.4: Method of searching for key components and recoveries in the work of Chen
(2008)
The search method of Chen (2008) is a breakthrough in specifying key components

and recoveries for shortcut models according to the industry products specifications.
Unfortunately, it is very difficult to run this searching optimization.
Firstly, it is extremely difficult to define the initial guesses. Reasonable

initial guesses are very important. This method is a mixed-integer nonlinear
programming (MINLP) problem, which is very sensitive to initialization. Since
the search space may not be continuous, it is highly possible for the program to
terminate in an infeasible area if poor starting points are provided. Unfortunately,
it is not straightforward to choose an appropriate pair of key components out of
a number of pseudo-components and define suitable recoveries. Meanwhile, a
suitable multiplier – kRact /Rmin should be set for each column. Thus, for a given
simple column, the number of initial values required is 5. Assuming a crude oil
distillation column is decomposed into four simple columns, the total number
of initialization values will be 20, in which any inappropriate value can lead the
optimization to a dead-end. Moreover, the value of kRact /Rmin need to be updated
manually.
Secondly, in the approach of Chen (2008), the search process is also the design
process of these simple columns. Hence, any infeasible design results can stop
the search. Once a group of initial or updated values are given, not only is the
estimation of product compositions carried out by the shortcut models, but also a
full design of these simple columns, including predictions of stream temperatures,
condenser and reboiler duties, pumparound duties, the number of stages of each
column section, etc. If any calculation for the column design fails, the search
algorithm terminates, and therefore, the key components and recoveries cannot
be updated.
Finally, when the program reaches the step of updating the key component and
recovery values, the Levenberg-Marquardt (LM) algorithm is used to complete
this task. The MINLP problem is treated as an non-linear programming (NLP)
problem, by the means of treating the key components as continuous variables
and then rounding them up to the nearest integers. By doing this, it is possible
to introduce the variables into infeasible search space, as there are constraints
subjected to the optimization, e.g. boiling temperatures and flow rates.
Given the full analysis above, it is better to modify the existing search methods. The
modified search method should not be highly sensitive to initializations, nor associated
with many column design results, but can still provide good estimations for product
qualities. That is the reason for proposing a simple shortcut method, Fenske method,
to predict product compositions and identify key components and recoveries.
3.2.3 Summary and proposal
In Section 3.2.1 and Section 3.2.2, the product compositions obtained from various
reflux ratios have been discussed, indicating that the Fenske method may be a suitable
alternative method to estimate product compositions. The limitations and difficulties
of the methods presented in Figure 3.3 and 3.4 support the need for simplifying these
existing search method.
Therefore in this work, the Fenske method is applied in a crude oil distillation column,
in order to estimate the product qualities, in terms of composition and temperature
boiling points. The results calculated from Fenske method are evaluated by comparisons
with those of rigorous simulations.
3.3 Applying Fenske method to crude oil distillation

columns
The Fenske-Underwood-Gilliland method has been widely applied to the design of

various distillation columns, including the design of simple and complex columns
(Section 2.2). Several researchers (Suphanit, 1999; Gadalla, 2003; Rastogi, 2006;
Chen, 2008) extended the FUG shortcut model, and then applied the extended models
to design of heat-integrated crude oil distillation columns (Section 2.3.2). In these
extended shortcut models, the separation criteria are specified by key components
and recoveries rather than boiling point curves in petroleum industry (Section 2.4).
The existing methods for transferring the product specifications of industry to those
of shortcut models have limitations (e.g. highly sensitive to initial guess, kRact /Rmin
required and updated manually, robustness influenced by feasible column design ).
Therefore, a method, which is simple, robust and accurate enough for predicting
product composition, is needed.
In the existing shortcut models, the estimation of product compositions is determined

by interpolating between the results from Underwood and Fenske. However, this
interpolation method may not always be the most appropriate method; Fenske method
itself may also provide good estimations for the product composition, as discussed in
Section 3.2.1. If Fenske is capable of calculating product compositions with certain
acceptable tolerance, then it can be used to transferring the product specifications
from industry to those required in the shortcut models, which are key components and
recoveries.
However, as known from Section 2.2.1, the Fenske method, as a shortcut method, is
applicable in conventional distillation columns which require a condenser at the top
and a reboiler at the bottom. Yet, a crude distillation column is injected with live
steam from the bottom rather than placing reboilers. Some side-strippers of the crude
oil distillation columns are also using live steam. The reason for this configuration
can be found in the feature of crude oil distillation systems in Section 1.1. Therefore,
validation of Fenske method in steam-stripped crude oil distillation columns needs to
be carried out first.
In this section, the Fenske method is firstly applied to a simple steam-stripped crude
oil distillation column. Thereafter, it is applied to a series of simple columns, which
represent a decomposed complex distillation column. The results from this shortcut
method, in terms of product composition and boiling properties (true boiling curves),
are compared to those predicted by rigorous simulations. The rigorous simulations are
built in HYSYS using conventional column specifications, e.g. product and steam flow
rates, reboiler duty.
The evaluation procedure of the Fenske method proposed in this work can be described
in Figure 3.5.
D: Product distributions
C: Fenske method
from Fenske method
Compare
A: Rigorous B:
simulation results LK, HK, R LK, R HK
Figure 3.5: Evaluation of the Fenske method in crude oil distillation columns
In Figure 3.5, rigorous simulation results (A) provide the source for the specifications
of the Fenske method (LK, HK, RLK and RHK ). Then, the extracted key components
and recoveries (B) are used to carry out the Fenske calculation (C). Next, the product
results predicted by Fenske are compared with those in rigorous simulations.
In this section, the key components and recoveries for this shortcut method are
generated by rigorous material balance. The systematic approach to choose appropriate
key components and recoveries for a given separation will be presented in Chapter 4.
3.3.1 Application of Fenske method in simple crude oil distillation

columns
For a simple crude oil distillation column, as shown in Figure 3.6a, there is one feed
and three products: Off-Gas, Distillate and Residue. According to the decomposition
approach of Liebmann (1996), this simple column corresponds to the bottom section
of a crude oil distillation column, which is shown in Figure 3.6b.
Off-Gas
Water
LN
Off-Gas
Mixed-Top
P1 Water di
P2 Distillate
... HN
di
PLK
Feed ...
fi PHK LGO
fi
... Feed Steam
Pn HGO
Steam
Steam Residue
Residue
bi bi
(a) A simple crude oil distillation column (b) Corresponding part in an atmospheric
column
Figure 3.6: Application of the Fenske method to a simple crude oil distillation column
where fi , di and bi are the mole fractions of pseudo-component in the feed, top and
bottom products respectively; P1 to Pn are the pseudo-components; PLK and PHK
represent the light and heavy key components.
Since the Fenske method was derived on the basis of one top product and one bottom
product for a simple column, it cannot account for vapour and liquid products at the
top of the column. Hence, a mixed top product is formed by combining the Off-Gas and
the Distillate together, as shown in Figure 3.6a. The crude oil is ’cut’ into a number
(n) of pseudo-components and then introduced to the column. Only hydrocarbons in
the form of pseudo-components are considered in this thesis, as the previous work did
(Suphanit, 1999; Gadalla, 2003; Rastogi, 2006; Chen, 2008).
The procedure is listed as below:
1. Rigorously simulate a simple crude oil distillation column. For a given crude oil,
a simple distillation column is simulated by specifying product flow rates.
2. Calculate the recoveries of each pseudo-component in the mixed top product

(Mixed-Top) and the bottom product (Residue), with respect to the crude oil
feed.
di bi
Ri,d = , Ri,b = (3.1)
fi fi
where Ri,d and Ri,b are the recoveries of component i in the mixed top and
bottom products
Two curves, representing the recoveries of all the components in the mixed top
and bottom, are shown in Figure 3.7.
1.00
0.90
0.80
0.70
Recovery
0.60
0.50
0.40
Ri,d
0.30 Ri,b
0.20
0.10
0.00
0 5 10 15 20 25
Pseudo-component
Figure 3.7: Component recoveries in the simple crude column
From Figure 3.7, it can be seen that the end parts of both recovery curves appear
to be flat, which indicates these components are totally recovered in one product.
However, in the middle parts of the two recovery curves, components have non-
negligible proportions in both products. Since the two key components should
appear in both top and bottom products (Fenske, 1932), they should be located
in these parts of the two curves.
3. Apply different pairs of key components and their corresponding recoveries

to the Fenske equation (Equations 2.5 and 2.6) to determine the product
compositions. As discussed in Section 2.2.4, the average relative volatilities are
usually approximated by the geometric mean values from the top and bottom
products. Therefore, geometric mean values are applied in this simple column.
4. Compare the calculated product results to those obtained from the rigorous
model.
3.3.2 Illustrative example: Applying Fenske method to a simple

steam-stripped crude distillation column
A simple steam-stripped crude oil distillation column, as shown in Figure 3.6, processes
a crude oil into three products: Off-Gas, Distillate and Residue. The crude assay data
is the same as the one used in the work of Suphanit (1999), the Tia Juana Light oil
from Watkins (1979, p: 128-129). The true boiling points of this oil is listed in Table
3.2.
Table 3.2: True boiling point curve data of a crude oil (Watkins, 1979, p.129)
% Distilled (Volume) TBP(◦ C)

0 -3
5 63.5
10 101.7
30 221.8
50 336.9
70 462.9
90 680.4
95 787.2
100 894
Density 865.4 kg/m3
The crude oil is ’cut’ into 25 pseudo-components by HYSYS simulation software

(vHYSYS 2006.5), from which the composition and flow rate of each component can
be extracted. Later, these pseudo-components can be used in the Fenske calculation.
The detailed compositions and flow rates of the 25 pseudo-components are shown in
Table 3.3.
Table 3.3: Crude oil compositions in the form of pseudo-component (corresponding to

Table 3.2)
Component NBP xi,f fi

No (◦ C) (Mole fraction) (kmol/h)
1 9 0.0502 131.0629
2 36 0.0488 127.4277
3 61 0.0581 151.5974
4 87 0.0709 185.0241
5 111 0.0711 185.6084
6 136 0.0687 179.2449
7 162 0.0661 172.4852
8 187 0.0614 160.2055
9 212 0.0569 148.6483
10 237 0.0517 134.9129
11 263 0.0467 121.8539
12 288 0.0415 108.2346
13 313 0.0373 97.2869
14 339 0.0342 89.2142
15 364 0.0313 81.6637
16 389 0.0286 74.5765
17 414 0.0259 67.6652
18 447 0.0361 94.3710
19 493 0.0267 69.7825
20 538 0.0210 54.9362
21 584 0.0177 46.1598
22 625 0.0126 32.8241
23 684 0.0151 39.2967
24 772 0.0113 29.5907
25 855 0.0103 26.9965
In refineries, the crude oil is usually heated up to approximately 370◦ C. Here, a value
of 372.3◦ C from an example in Chen (2008) is chosen in this work. The feed pressure
is set at 3.0 bar, which is above the column pressure of 2.5 bar. Superheated steam,
with a temperature of 260◦ C and pressure of 4.5 bar, is injected to the bottom of the
column. The detailed conditions for the crude oil and steam can be found in Table 3.4
and 3.5 respectively.
Table 3.4: Crude oil feed conditions and product specifications
Preheated Temperature (◦ C) 372.3

Pressure (bar) 3.0
Flow rate (kmol/h) 2611
Distillate (kmol/h) 2035
Bottom (kmol/h) 571
Table 3.5: Steam conditions
Temperature (◦ C) 260
Pressure (bar) 4.5
Flow rate (kmol/h) 138
The column is simulated by specifying product flow rates, which can be found in Table
3.4. Then the recovery of each pseudo-component in the top and bottom products is
calculated, as is shown in Figure 3.7. Since both of the light and heavy key components
are distributing components, the potential light and heavy key components should exist
in the sloped part of the recovery curves. Four pairs of light and heavy key components
along the slope are chosen in order to test the Fenske method. Other pairs of key
components and recoveries can also be chosen to test the Fenske calculation for this
case.
With the specifications of two key components and their recoveries, the Fenske method
then predicts non-key component flow rates in each product. All four sets of results
are compared with the rigorous values from HYSYS, as shown in Figures 3.8 and 3.9.
Here, the calculated results of bottom product are presented using the TBP points,
as it is the final product of a crude oil distillation column and typically specified by
boiling properties.
Table 3.6: Selections of key components and recoveries for the simple column in Figure
3.6
Parameters Simple Columns

Case (a) Case (b) Case (c) Case (d)
Light key component 11 12 13 14
Heavy key component 17 17 16 15
Light key component recovery 0.9741 0.9372 0.8756 0.7842
Heavy key component recovery 0.9053 0.9053 0.5204 0.3433
In Figure 3.8, although the calculated flow rates of some components may be slightly
underestimated (e.g. Figures 3.8a and 3.8b), or slightly overestimated, (e.g. Figures
3.8c and 3.8d), most of results of the Fenske method are in good agreement with those
of HYSYS. Figure 3.9 shows the corresponding TBP curves of Residue, generated by
using Fenske results and rigorous results. Among these four sets of results, the most
appropriate prediction is calculated from the components 11-17 as light and heavy key
components, however, manually selecting the combination of key components is not
effective.
Two main reasons can be used explain these deviations. The first one is the limitation
200 200
180 180
Flowrate (kmol/h)
Flowrate (kmol/h)
160 160
140 140
120 120
100 100
80
Fenske 80
Fenske
60 HYSYS 60 Hysys
40 40
20 20
0 0
0 5 10 15 20 25 0 5 10 15 20 25
Pseudo-component Pseudo-component
(a) 11-17 as LK-HK (b) 12-17 as LK-HK
200 200
180 180
Flowrate (kmol/h)
Flowrate (kmol/h)
160 160
140 140
120 120
100 100
80
Fenske 80
Fenske
60 HYSYS 60 HYSYS
40 40
20 20
0 0
0 5 10 15 20 25 0 5 10 15 20 25
Pseudo-component Pseudo-component
(c) 13-16 as LK-HK (d) 14-15 as LK-HK
Figure 3.8: Top product composition of a single column
of the Fenske method, which is derived from total reflux condition; the other one is that
the light key and heavy key components chosen here may not be the best combination.
Therefore, an optimization model is needed in order to automatically specify the most
appropriate key components and recoveries, which will be proposed in Chapter 4.
3.3.3 Application of the Fenske method in steam-stripped complex

columns
Complex columns can be decomposed into thermally-coupled simple columns (Lieb-

mann, 1996). In Figure 3.10a, a complex column with one side-stripper can be divided
into two parts: the content included by the dashed line, which will form the second
simple column, and the left part which will form the first simple column. Consequently,
the number of stages of the complex column and its side-stripper are re-distributed into
the new configuration, as shown in Figure 3.10b. In the main column of the complex
configuration, the vapour and liquid flow rates under the stage of 16 (denoted by V
and L), will be the feed and liquid withdrawal of the second column. Note that, the
vapour feed to and liquid withdrawal of the second simple column are assumed at the
1000 1000
900 900
True boiling points (°C)

800 800
700 700
600 600
500 500
HYSYS HYSYS
400 400
300 Fenske 300 Fenske
200 200
100 100
0 0
0 20 40 60 80 100 120 0 20 40 60 80 100 120
% Mole distilled % Mole distilled
(a) 11-17 as LK-HK (b) 12-17 as LK-HK
1000 1000
900 900

800 800
700 700
600 600
500 500
HYSYS HYSYS
400 400
300 Fenske 300 Fenske
200 200
100 100
0 0
0 20 40 60 80 100 120 0 20 40 60 80 100 120
% Mole distilled % Mole distilled
(c) 13-16 as LK-HK (d) 14-15 as LK-HK
Figure 3.9: Ture boiling curve of bottom product of a single column
same stage (Carlberg and Westerberg, 1989a; Suphanit, 1999, p. 36).
The net feed to the second column is the pseudo-components in the vapour from the
first column subtracted by the ones in the liquid withdrawal. Thus, the recoveries of
all the pseudo-components for the second column will be calculated with respect to the
net feed, as shown in Equations 3.2 to 3.4:
fi,N et = fi,V − fi,L (3.2)

di,2
Ri,D2 = (3.3)
fi,N et
bi,2
Ri,B2 = (3.4)
fi,N et
where Ri,D2 and Ri,B2 are the recoveries of component i in the second column with
respect to the net feed fi,N et .
Before using the shortcut calculation to predict the product compositions, the average
relative volatilities of all the pseudo-components should be calculated. As discussed
in Section 2.2.4, several methods can be used to approximate the average relative
Off-Gas
Water
1
Distillate
15 V’
16
L’
L V
Feed
22 2
27
Main Steam Side steam
Side-product
Bottom product
(a) Applying decomposition to a complex column

with one side-stripper
Off-Gas
di,2 (Mixed)
Water
Distillate
16
fi,V V
fi,L L 2
L’ V’
Side steam
6 b i,2
Side-product
Feed
5
Main steam
b i,1
Bottom product
(b) Corresponding decomposed configuration
Figure 3.10: Decomposition method to a complex column
volatilities of the components in a column. The most widely used one is the geometric
mean values from the top and bottom products, as shown in Equation 2.20. In
order to calculated the geometric mean values of relative volatilities, the K-values of
pseudo-components in the top and bottom product should be available. However,
these K-values cannot be obtained, as product compositions have not been calculated.
King (1980, p. 397) suggested the relative volatilites from the feed K-values can
be approximated as the geometric-mean values (Equation 2.19). If the product
compositions can be predicted with equal accuracy using K-values from the feed and
the products (top and bottom), then the feed K-values can be applied in the shortcut
calculations. Thus, the top product obtained from a calculated upstream column can
provide both material feed and K-values for the calculation of its downstream column.
This decomposition and calculation procedure is applied to a crude oil distillation

column. The relative volatilities from both geometric mean and the feed are applied in
the shortcut calculations, which will be illustrated in Section 3.3.4 and Section 3.3.5,
respectively.
3.3.4 Illustrative example: Applying the Fenske method to a complex

crude oil distillation column (geometric mean α)
The crude oil assay, crude oil feed and steam conditions are the same as those in Section
3.3.2. A complex crude oil distillation column with three side-strippers and live steam
is shown in Figure 3.11a; its equivalent decomposed configuration is shown in Figure
3.11b. Both configurations of this complex crude oil distillation column are simulated
in HYSYS (v2006.5). The specifications for its decomposed configuration are shown in
Table 3.7.
Table 3.7: Simulation specifications for a decomposed crude oil distillation column
(Figure 3.11b)
Column Specifications Column 1 Column 2 Column 3 Column 4

Feed preheat temp (◦ C) 372.3
Operating pressure (bar) 2.5 2.5 2.5 2.5
Number of stages 11 7 9 10
Feed stage 5 2 4 4
Vaporisation mechanism Steam Steam Reboiler Reboiler
Steam flow rate (kmol/h) 95.8 42.2
Reboiler duty (MW) 6.785 1.681
Bottom product (kmol/h) 571 291.6 512 396.7
The decomposed configuration in Figure 3.11b illustrates using four simple columns
to rigorously simulate the complex crude oil distillation column, and it will be the
reference simulation for the Fenske calculation. There are three liquid withdrawals
going back to the upstream simple columns in Figure 3.11b, which means three recycle
units are employed in the HYSYS simulation. Recycle streams can cause convergence
problem in this simulation, therefore it is better to build up this model by adding one
column at a time. The initial value for the recycle streams can be extracted from the
complex column simulation in Figure 3.11a, which is relatively easy to simulate.
Off-Gas
Water
LN
5
6
4
10
11
15 4 HN
16
2 LGO
Crude 22 Steam
27 HGO
Residue
Steam
(a) Complex configuration of a crude oil distillation column
Off-Gas
Water
6 LN
4
5
HN
Column 4
4
5
LGO
Column 3
2 Steam
6
Crude HGO
5 Column 2
Steam Residue
Column 1
(b) Corresponding decomposed configuration of a crude oil distillation column
Figure 3.11: Decomposition method to a crude distillation column

After the simulations are converged, the recoveries of all the pseudo-components in each
product with respect to the crude feed is shown Figure 3.12. Based on the simulation
results of the decomposed configuration, the recoveries of all the pseudo-components
in each simple column with respect to its net feed can be calculated. For each simple
column, both the K-values from the top and bottom products are extracted in order to
calculate the geometric mean values of the relative volatilities. The initial selection of
key components for each simple column is from the example in Gadalla (2003, page:72),
as shown in Table 3.8.
1.2000
1.0000
0.8000
Top
Recovery
0.6000
HN
LGO
0.4000
HGO
0.2000 Residue
0.0000
0 5 10 15 20 25 30
-0.2000
Pseudo-component
Figure 3.12: Products components recoveries in a complex crude column

LN + Gas
NetFeed 3
Column 4
NetFeed 2
Column 3 HN
NetFeed 1
Column 2 LGO
Crude
Column 1
HGO
Residue
Figure 3.13: Fenske calculation for a decomposed crude oil distillation column (using
geometric mean α)
where the dashed circles indicate the K-values from top and bottom products are
used in this case
With the initial key components, the recoveries and the K-values obtained from the
simulation of the decomposed simulation, the Fenske calculations are carried out
sequentially, as shown in Figure 3.13. The calculated product results, in terms of
component flow rates and true boiling curves, are compared with those from the rigorous
Table 3.8: Initial selection of key components for the decomposed columns

Column 1 Column 2 Column 3 Column 4
LK 13 11 7 3
HK 16 14 9 6
simulation. Then, the selections of key components are iterated by trial and error. An
appropriate result of key components and their recoveries is shown in Table 3.9.
Table 3.9: New selection of key components and recoveries for the decomposed columns
shown in Figure 3.11b (trial and error results)

LK 11 11 7 4
HK 17 14 9 7
RLK 0.9596 0.9002 0.9754 0.9928
RHK 0.7770 0.9795 0.9167 0.5792
The component flow rates of each product, obtained from the Fenske calculations with
the specifications in Table 3.9 are shown in Figures 3.14 to 3.18 and compared with
those from rigorous simulation of Figure 3.11b.
200
180
160
Flowrate (kmol/h)
140
120
100
80 MixedTop_Fenske
60 MixedTop_HYSYS
40
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.14: Mixed Top product composition for Fenske and Rigorous methods
As discussed in Section 2.4, the quality of a crude oil product is measured by boiling
point curves, rather than in terms of product compositions. Thus, a more meaningful
way to analyze the Fenske results is through the comparisons of product TBP curves,
which are included in Figures 3.19 to 3.22. The product TBP curves related to the
Fenske calculation are reconstructed by the facilities in HYSYS for given product
compositions. HYSYS is not the only way to produce the TBP curves from product
compositions. Another TBP reconstruction method will be developed in Section 4.2.1.
200
180
160
Flowrate (kmol/h)
140
120
HN_Fenske
100
80 HN_HYSYS
60
40
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.15: Heavy Naphtha product composition for Fenske and Rigorous methods
200
180
160
Flowrate (kmol/h)
140
120
100
80 LGO_Fenske
60 LGO_HYSYS
40
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.16: LGO product composition for Fenske and Rigorous methods
120
100
Flowrate ()kmol/h)
80
60 HGO_Fenske
HGO_HYSYS
40
20
0
0 10 20 30
Pseudo-component
Figure 3.17: HGO product composition for Fenske and Rigorous methods
From the comparisons of TBP curves in Figures 3.19 to 3.22, it can be seen that the
curves of heavy naphtha (HN), light gas oil (LGO) and Residue are in good agreement
with those from rigorous simulations. In Figure 3.21, the TBP curve of heavy gas
oil (HGO) has a good match with the curve from rigorous simulation in the range of
approximately 5% to 95% (mole) distilled; the end parts of the curve, which are less
than 5% and greater than 95%, have bigger deviations than the range in between. The
deviation of TBP curve of HGO corresponds to its product composition, which is shown
120
100
Flowrate (kmol/h)
80
60
Residue_Fenske
40 Residue_HYSYS
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.18: Residue composition for Fenske and Rigorous methods
250
True Boiling points (°C)
200
150
100 HN_Fenske
HN_HYSYS
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure 3.19: True boiling curve of HN product for Fenske and Rigorous methods
350
300
250
200
150 LGO_Fenske
100 LGO_HYSYS
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure 3.20: True boiling curve of LGO product for Fenske and Rigorous methods
in Figure 3.17. The example in Gadalla (2003, p. 69-79) also showed that the biggest
deviation between the product compositions obtained from the shortcut and rigorous
models was associated with heavy gas oil. The difficulty of using shortcut models to
predict HGO product may be caused by the complexity of the chemistry content in
this product (Speight, 2002, p. 45; Riazi, 2005, p. 121).
As discussed in Section 3.3.2, two reasons can be used to explain the deviations observed
in the Fenske results: one is the limitation of the Fenske method, and the other is related
to the selection of key components and recoveries.
500
450

400
350
300
250
200 HGO_Fenske
150 HGO_HYSYS
100
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure 3.21: True boiling curve of HGO product for Fenske and Rigorous methods
1000
900
800
700
600
500
400 Residue_Fenske
300 Residue_HYSYS
200
100
0
0 20 40 60 80 100 120
% Mole distilled
Figure 3.22: True boiling curve of Residue for Fenske and Rigorous methods
3.3.5 Illustrative example: Applying the Fenske method to a decom-

posed crude oil distillation column (feed α)
In the previous example, the calculation of product composition is based on the relative
volatilities from the geometric mean values of the top and bottom products, which can
be obtained from the K-values of the product streams. However, to get both top and
bottom products K-values requires the product compositions to be known.
In this illustrative example, the Fenske calculations are carried out again to the
decomposed complex column of Figure 3.11b. The only difference from the example
in Section 3.3.4 is that feed K-values are applied rather that geometric mean values,
as shown in Figure 3.23. The feed K-values for column 1 are from the preheated
crude oil; the feed K-values for a downstream column is generated by flashing the top
product calculated from its upstream column using Fenske method. Then, three sets of
product compositions from the Fenske method with geometric-mean α values, denoted
by Fenske1, the Fenske method with feed-stage α, denoted by Fenske2, and rigorous
simulations, denoted by HYSYS are compared in Figures 3.24 to 3.28.
LN + Gas
NetFeed 3
Column 4
NetFeed 2
Column 3 HN
NetFeed 1
Column 2 LGO
Crude
Column 1
HGO
Residue
Figure 3.23: Fenske calculation for a decomposed crude oil distillation column (using
feed α)
where the dashed circles indicate the feed K-values are used in this case
200
180
160
Flowrate (kmol/h)
140
120
100 MixedTop_Fenske1
80
MixedTop_HYSYS
60
40 MixedTop_Fenske2
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.24: Mixed Top product composition for Fenske (feed K-values) and Rigorous
methods
200
180
160
Flowrate (kmol/h)
140
120
100 HN_Fenske1
80
HN_HYSYS
60
40 HN_Fenske2
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.25: Heavy Naphtha product composition for Fenske (feed K-values) and
Rigorous methods
From these results, it can be seen that the pseudo-component flow rates predicted by
Fenske1 and Fenske2 are almost identical to each other, as long as the specifications of
key components and recoveries keep the same. The TBP curves of Fenske1 and Fenske2
cannot be distinguished and are shown in Appendix A. This comparison indicates that:
200
180
160
Flowrate (kmol/h)
140
120
100 LGO_Fenske1
80
LGO_HYSYS
60
40 LGO_Fenske2
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.26: LGO product composition for Fenske (feed K-values) and Rigorous
methods
120
100
Flowrate (kmol/h)
80
60 HGO_Fenske1
40 HGO_HYSYS
HGO_Fenske2
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.27: HGO product composition for Fenske (feed K-values) and Rigorous
methods
120
100
Flowrate (kmol/h)
80
60 Residue_Fenske1
40 Residue_HYSYS
Residue_Fenske2
20
0
0 5 10 15 20 25 30
Pseudo-component
Figure 3.28: Residue composition for Fenske (feed K-values) and Rigorous methods
applying Fenske method to a series of simple columns does not necessarily require K-
values from the top and bottom products; the feed K-values can also be used.
3.3.6 Application of the Fenske method in an atmospheric crude

distillation column
In Sections 3.3.3 to 3.3.5, the Fenske method is applied to the decomposed complex
columns. The product compositions calculated using the K-values from products and
feed almost have equal values, which indicates the Fenske calculation can be carried
out independently as long as the key components and recoveries are given.
If only mass balance is taken into account, an atmospheric distillation column, as shown
in Figure 3.29a, can be represented by a series of blocks, as shown in Figure 3.29b,
which is the Fenske representation. The specifications for the Fenske representation
are the key components and recoveries for each block. An illustrative example about
the atmospheric distillation column is shown in Section 3.3.7.
Off-Gas
LN + Gas
Water
LN
Column 4
A
TPA
Column 3
MPA D
HN
HN
BPA Column 2 LGO
U LGO Crude
Steam Column 1
Crude HGO
HGO
Steam Residue
Residue
(a) Atmospheric distillation column (b) Fenske representation of the atmospheric

distillation column
Figure 3.29: Applying Fenske to an atmospheric distillation column
3.3.7 Illustrative example: Applying the Fenske method to an

atmospheric distillation column
In this example, the Fenske method is applied to an atmospheric distillation column,

as shown in Figure 3.29a. The pumparound duties of this column are shown in Table
3.10. Other specifications can be found in Table 3.7. The crude oil and feed conditions
are the same as the examples in Section 3.3.2.
The product properties, in terms of three TBP points and flow rate, are generated by
Table 3.10: Pumparound specifications for the atmospheric distillation column
Top Pumparound Mid Pumparound Btm Pumaround

Duty (MW) 11.35 18.95 12.6
Temp Drop (◦ C) -45.3 -38 -48
Table 3.11: Product property specifications for the atmospheric distillation column
T5 (◦ C) T50 (◦ C) T95 (◦ C) Flow rate (kmol/h)

Residue 320.51 481.75 810.06 571.00
HGO 236.71 335.11 407.69 291.60
LGO 176.50 238.78 307.82 512.00
HN 110.21 162.32 207.87 396.70
Table 3.12: Selection of key components and recoveries for the atmospheric distillation
column shown in Figure 3.29a (trial and error results)

LK 11 10 7 5
HK 17 14 9 7
RLK 0.9596 0.9332 0.9418 0.8727
RHK 0.7748 0.9349 0.8445 0.9531
Table 3.13: Product property calculations for the atmospheric distillation column
(Fenske results obtained from the specifications in Table 3.12)

Residue 313.82 479.46 809.30 570.00
HGO 246.67 329.51 415.58 314.08
LGO 176.74 235.91 303.21 481.43
HN 112.84 160.77 207.55 418.52
the Fenske calculations with the specification in Table 3.12. Compared with those from
the rigorous simulation, as shown in Table 3.11, the maximum deviation for calculated
TBP points is less than 10◦ C, and the maximum deviation for the product flow rate is
around 7%. The specifications associated with these results, in terms of key components
and recoveries (Table 3.12), are identified by trial and error which may miss some better
solutions. Therefore, a more efficient and systematic method is necessary for selecting
the most suitable combinations of key components and their corresponding recoveries
and predicting product qualities and quantities.
3.4 Summary
In this chapter, discussion about the effects of reflux ratio on product distributions is
carried out. Even though the interpolation method of Treybal (1979) is a good method
for estimating the product compositions, it may not always be the most appropriate
one. The Fenske method can also be a good alternative way to approximate the product
compositions.
Trial and error was used in the work of Gadalla (2003) to obtain proper key components
and recoveries, but it is not an efficient method and requires judgement and analysis
from designers. The search method of Chen (2008) can systematically select the key
components and recoveries. However, this method is highly sensitive to initial guesses;
the search process and column design are carried out at the same time, therefore,
any infeasible design generated by inappropriate initial guess or updated values will
terminate the search algorithm; treating the MINLP problem as an NLP may lose
some opportunities to find the optimum result.
The Fenske method focuses on component material balances and can provide a much
simpler search path for key components and recoveries. However, the Fenske shortcut
method itself has not been used to translate product specifications from industry to
those specifications of shortcut models. Thus, evaluation of the Fenske method on
predicting product compositions is required.
The evaluation of Fenske method is supported by rigorous simulations, which can

provide candidate key components and recoveries. Different pairs of key components
and recoveries are then selected and set as specifications for the Fenske model, which
can then predict the product compositions. This method is applied to a simple steam-
stripped column, decomposed complex distillation column and atmospheric distillation
column. Both geometric mean and feed values of relative volatilities are applied in
the Fenske calculations and their results show very good agreement with each other,
therefore the feed relative volatilities can be used to approximate the geometric values.
The product TBP curves are compared to those from rigorous simulations and show
good agreements in the range of approximately 5% to 95% mole distilled.
So far, the evaluation of the Fenske method on crude oil distillation column is based on
HYSYS simulations. In the next chapter, a systematic method, which is independent
of rigorous models, will be proposed.
Chapter 4
Systematic selection of Fenske

parameters and applications
In Chapter 3, the evaluation of the Fenske method for predicting product qualities
(composition and TBP curves) was carried out with the support of rigorous simulations.
The Fenske parameters, i.e. the key components and their recoveries, were obtained
from rigorous simulations. The product TBP curves, generated by using the results
from the Fenske calculations, showed good agreement with those obtained from rigorous
simulations between the range of approximately 5 % and 95 % mole distilled.
Chapter 3 shows that the selections of key components and recoveries are very
important for predicting products qualities. In this chapter, a systematic method for
selecting key components and recoveries is proposed.
4.1 Methodology Statement
As discussed in Section 2.4, in refineries, crude oils and their product fractions are
commonly represented using various boiling point curves. One important boiling curve
is the TBP curve, which is widely used in commercial process simulation software. For
example, HYSYS requires a minimum of 5 distillation data points (or at least two bulk
properties if the distillation points are not available) as assay data to characterize a
petroleum oil; regardless of the assay data provided, an internal TBP curve is generated
by HYSYSY using interpolation and extrapolation methods; this internal TBP curve
84
CHAPTER 4. SYSTEMATIC SELECTION 85
is then used to generate all the physical and critical properties (Aspen HYSYS User’s
Guide, 2006; Aspen HYSYS Help, 2006). Given a TBP curve and a specific gravity,
Aspen Plus estimates other bulk properties, such as molecular weight and critical
properties (Aspen Plus Help, 2006). In this work, TBP curves are also used to represent
the product qualities.
Separation requirements for the products of a crude oil distillation column are typically
defined by cut points and the 5-95 temperature gap on boiling point curves (Watkins,
1979, p. 10). In this work, three true boiling point temperatures, T5%, T50% and
T95%, are used to specify the quality of distillation product. The flow rate, either
bottom flow rate (B) or top product flow rate (D) can be used to specify the quantity
of a distillation product. These three temperatures and the flow rates of the products
together specify the target product requirements. In this work, bottom product flow
rates are applied, as the top product of a simple column is fed into the downstream
column and is not a final product for a crude oil distillation column.
Rather than using trial and error to identify suitable key components and their
recoveries, an optimization approach is proposed. The proposed approach utilizes
the Fenske equations to systematically find the most appropriate key components and
recoveries that can best achieve a given product requirement. An overview of this
process is shown in Figure 4.1.
Product Specifications: Optimization:

Optimized Fenske
Boiling points (T5%, T50%, T95%) Change Fenske parameters
parameters
Product flow rates: B (or D) Minimize deviations
Figure 4.1: A simple flow chart of the optimization approach
4.2 Selecting Fenske parameters for simple distillation

columns
4.2.1 TBP curve reconstruction
Although the composition of a crude oil is extremely complex, as discussed in Section

2.4, it can be characterized as a mixture of discrete pseudo-components with specific
boiling point ranges, which can be determined by commercial simulation packages such
as HYSYS, Aspen Plus, etc. Pseudo-components are employed in shortcut distillation
models (Suphanit, 1999; Chen, 2008), from which the directly calculated product results
are compositions of pseudo-components rather than boiling point temperatures. These
shortcut column models include the Fenske method which will be used in the proposed
optimization approach.
The relationship between pseudo-components and the TBP curve is described in detail
using the concepts of mid-point percentage in Nelson (1958, p. 105-108), Khoury (2005,
p. 52-54) and Fahim et al. (2010, p. 40-42). Each pseudo-component represents a small
temerature range on a TBP curve (see Figures 4.2 and 4.3) and is defined by the average
temperature of this range, which can be approximated by the mid-point of the normal
boiling temperature of this range. The whole TBP curve is then represented by all
these pseudo-components. The number of pseudo-components is decided by designers;
the bigger the number is, the closer these pseudo-components can represent the TBP
curve. However, too many pseudo-components can lead to excessive computation time.
Therefore, a trade-off should be considered.
In an opposite way of cutting TBP curve into pseudo-components, a TBP curve can
be reconstructed from compositions of pseudo-components using mid-points. The
procedure is as follows:
According to the normal boiling point temperatures (NBP), the pseudo-components

are arranged in ascending order using cumulative mole compositions, as shown in
Figure 4.2.
TBP
NBP n Additional point
...
Mid-point
...
NBP 2
...
NBP 1
x1 (x1 + x 2) ... 100%

Cumulative Mole Percent Distilled
Figure 4.2: Arranging pseudo-components for TBP reconstruction
The mid-points of pseudo-components are marked; additional points are also

marked to support the reconstruction of TBP curve. These additional points can
be approximated by the mid-points of adjacent normal boiling temperatures of
adjacent pseudo-components, such that the two triangles above and below the
TBP curve are of the same area, as shown in Figure 4.3 (Nelson, 1958, p. 106).
Reconstruct the TBP curve by linear interpolating between these mid-points and
linear extrapolating at both ends.
TBP
Extrapolation
NBP n
...
...
NBP 2
NBP 1
Extrapolation
x 1 (x 1 + x 2) ... 100%
Figure 4.3: TBP curve reconstruction
In order to illustrate this TBP reconstruction method, a crude assay data, as shown in
Table 4.1, is first input into HYSYS and cut into 25 pseudo-components. A TBP curve
based on this assay data and the mole compositions of all the pseudo-components are
obtained from HYSYS. Then, these pseudo-components’ mole compositions are applied
to reconstruct a TBP curve using the proposed TBP reconstruction method.
Table 4.1: Crude oil TBP data (Watkins, 1979)

0 -3
5 63.5
10 101.7
30 221.8
50 336.9
70 462.9
90 680.4
95 787.2
100 894
Density 865.4 kg/m3
Figure 4.4 shows the TBP curve reconstructed from the proposed method and compares
it against the reference TBP curve generated by HYSYS. It can be seen that the
reconstructed TBP curve matches well with the reference TBP curve. The only
noticeable differences between the two curves is the first and last points, which denote
the initial and end boiling points of this particular crude oil (0 % and 100% distilled).
It is difficult to measure the initial and end boiling points precisely in the laboratory,
making it unsuitable for representing an oil quality (Aspen HYSYS User’s Guide, 2006).
Moreover, the 0 % and 100% temperatures may represent infinite small quantity of
material, so are not necessarily significant in process simulation and design. Therefore,
crude oil fractions are usually defined by the 5-95 temperature gap rather than the
0-100 temperature gap (Watkins, 1979).
1000
900
800
CrudeTBP_Calc
700
CrudeTBP_HYSYS
600
TBP (°C)
500
400
300
200
100
0
0 0.2 0.4 0.6 0.8 1
Figure 4.4: TBP curve generated by calculation in Matlab and HYSYS
Given a reconstructed TBP curve, the temperature corresponding to any specific

cumulative mole percent can be easily obtained from this curve. In this work, the
proposed optimization model seeks to produce a TBP curve that best matches an
industry specification for three product TBP temperatures (T5%, T50%, and T95%),
as well as the flow rates.
4.2.2 Systematic approach for selecting Fenske parameters of a simple

column
The proposed optimization method for predicting crude oil product properties (TBP
points and flow rates) consists of three parts: input values, adjustable variables and
output values. The input values refer to the product specifications from industry, which
are the three TBP points (T5%, T50%, and T95%) and flow rate for each product. The
adjustable variables refer to the Fenske parameters, which are the light and heavy key
components and their recoveries. The output values refer to the calculated product
properties, in terms of the three TBP points and flow rates. The objective function
of the proposed optimization model minimizes the difference between the calculated
values and the specified values by adjusting the Fenske parameters.
For a simple column, the objective function is defined as follows:
Minimize [(∆T 5)2 + (∆T 50)2 + (∆T 95)2 + (∆B)2 ] (4.1)

Θ
where
Θ = (LK, HK, RLK , RHK )

∆T 5 = T 5%calc − T 5%spec
∆T 50 = T 50%calc − T 50%spec
∆T 95 = T 95%calc − T 95%spec
∆B = Bcalc − Bspec
LK and HK are light and heavy key components, which are integer variables; RLK
and RHK are the corresponding recoveries of the two key components, and they are
continuous variables with values between 0 to 1.
Note that, only one product flow rate can be specified in a simple column, as the other
product flow rate is determined by mass balance. In this work, the bottom product
mole flow rate, denoted by B, is chosen to be the specified value. T 5%spec , T 50%spec
and T 95%spec denote the specified TBP points for the bottom product, while T 5%calc ,
T 50%calc and T 95%calc denote the calculated temperatures for the bottom product.
For a simple column, the optimization method works by first finding the optimal
recoveries for each possible pair of light and heavy key components, and then choosing
the pair of key components with the smallest minimized difference. Firstly, for a
given possible pair of light and heavy key components, as shown in in Figure 4.5,
their recoveries are optimized using Conjugate Gradient Method, aiming to satisfy
the objective function Equation 4.1. Then, the optimal recoveries and the minimum
value of the objective function for this pair of key components can be obtained and
recorded in one cell of the table in Figure 4.5. Next, the minimization is repeated with
different pairs of light and heavy key components until all the cells in the table are
filled. The smaller the minimized value of the objective function, the more appropriate
the Fenske parameters. Finally, the key components and the associated recoveries with
the smallest minimized value of the objective function are then selected as the optimal
Fenske parameters.
LK
1 2 3 ... LK ... 24 25
1
2
3
..
HK Minimization
HK
..
...
24
25
Figure 4.5: Search space for key components
For a given pair of light and heavy key components, an example contour plot of the
objective function is shown in Figure 4.6. The two axes are the recoveries of the two key
components respectively. As can be seen from the two figures, the objective function for
optimizing the recoveries of given key components is smooth and has only one minimum
in the region where both recoveries are closed to unity. Similar contour plots can be
obtained when different pair of key components are employed.
In order to reach to the optimum, an iterative method is needed for updating the
recoveries. In this work, an effective iterative method, Conjugate Gradient method, is
applied. This iterative method uses first order derivatives, requires relatively small
number of iterations and has a faster convergence speed (Edgar, Himmelblau and
Lasdon, 2001, chap. 6). Other iterative methods can also be used, e.g. Gradient descent
method, which is slower than Conjugate Gradient method. Since the objective function
Equation 4.1 is not a simple quadratic function and involves TBP reconstruction, it
is difficult to accurately determine both first and second order derivatives, therefore
second order derivative methods, e.g. Newton’s method, is not suitable for solving this
minimization problem.
Using Conjugate Gradient method to continuously update recoveries, the minimization

50
10 55
20 60
Recovery of light key component

30 65
40 70
50 75
60 80
70 85
80
90
90
95
100
10 20 30 40 50 60 70 80 90 100 50 55 60 65 70 75 80 85 90 95
Recovery of heavy key component Recovery of heavy key component
(a) A whole contour plot (b) Optimal area of the contour plot
Figure 4.6: A contour plot of objective function for one simple column
procedure for a pair of key component is illustrated in Figure 4.7. In Figure 4.7, only
recoveries of the given light and heavy key component are optimized. The initial values
of recoveries for the two key components are chosen from 0.5 to 1. Each pair of key
components have its best recoveries.
In addition, the optimization approach is also subject to the following constraints:
The heavy key component in each column should be heavier than the correspond-
ing light key component. Therefore, the integer value representing the light key
should be smaller than the value representing the heavy key component in the
optimization.
The lower bound of recovery values is set at 0.5. The intuition is that, given
the definition of key components, a significant amount (i.e. more than 50%) of
the light key component should be recovered in the top product, and similarly, a
significant amount of the heavy key component should be recovered in the bottom
product (Fenske, 1932). Because of this constraint, the contour plot in Figure 4.6
has blank triangle area, which is infeasible region for the objective function.
If multiple solutions exist for the simple column, i.e. two or more pairs of
key components can achieve equally small minimized values of the objective
function, then a heuristic method is used to select the most appropriate pair of key
components and recoveries. This heuristic method is proposed according to the
explanation of key components in Fenske (1932), and aims to avoid the solution, in
A pair of LK HK
RLK RHK
(set initial values
from 0.5 - 1)
Fenske method
(Equations 2.4 - 2.6)
Conjugate
Gradient
Method TBP reconstruction
(Section 4.2.1)
N
Minimization
Equation 4.1
best RLK , best R HK
Figure 4.7: Optimization of recoveries for a pair of given key components
1.00
0.90 LK: 12
0.80 RLK(12): 0.9352
LK: 9
0.70 min_value:
RLK(9): 0.9891
3.8270
Recovery
0.60 min_value:
0.50 3.8337 LK:15
0.40 RLK(15): 0.6027 Ri,d
min_value:
0.30
3.9369
Ri,b
0.20
0.10
0.00
0 5 10 15 20 25 30
Pseudo-component
Figure 4.8: An example for illustrating the selection method if multiple solutions of
optimization exist in one column
where Ri,d and Ri,b are the recoveries of component i in the top and bottom products
respectively; min value is the minimized value of the objective function.
which key component recovery in one product is approaching unity, and to avoid
the solution, in which key component recovery in the top and bottom product has
comparable values. Figure 4.8 shows a simple example for this proposed heuristic
method.
The data in Figure 4.8 is from an illustrative example in Section 4.2.3, which is a
simple crude oil distillation column. In this example, three light key components
with different recovery values have very similar minimized values of objective
function. As shown in Figure 4.8, the difference between these minimized values
is less than 0.5. Specifically, the recovery of component 9 in the top product
is approaching to unity leading to nearly zero recovery in the bottom product;
component 15 has non-negligible compositions in both the top and the bottom
products. According to the explanations of key components (Fenske, 1932;
Searder and Henley, 1998), neither of component 9 or 15 is appropriate for
specifying a separation. It can also be seen that the lighter a light key component
is, the higher the corresponding recovery becomes. Therefore the optimal light
key component can be selected based on a compromise between choosing a heavier
component (e.g component 15) and having a higher recovery (e.g. component 9),
which is component 12 in the example given. Similarly, the optimal heavy key
component can be selected based on a compromise between choosing a lighter
component and having a higher recovery.
4.2.3 Illustrative example: Applying proposed approach to a simple

distillation column
As discussed in the literature review (Section 2.3.1), a crude oil distillation column
can be decomposed into an indirect sequence of thermally-coupled simple columns
(Liebmann, 1996). The example illustrated in this section corresponds to the
first column in such a sequence. Since only the mass balance is considered in
the optimization method proposed in Section 4.2.2, the distillation column can be
represented by Figure 4.9:
In this example, the crude oil is the one presented in Table 4.1, which is cut into 25
pseudo-components using HYSYS (v2006.5, Aspen Technology Inc.). The composition
of each pseudo-component is then obtained from the Oil M anager in HYSYS. Only
hydrocarbons are taken into account.
The product specifications (bottom products) for this column are shown in Table 4.2.
The K-values of all the pseudo-components in the crude oil feed are extracted from
HYSYS (Vapour liquid equilibrium was modelled using the Peng Robinson Equation
Top product
Crude oil feed
Residue
Figure 4.9: Overall mass balance on a simple distillation column
Table 4.2: Product specifications for applying the proposed approach to a simple
distillation column
T5 (◦ C) 320.50
T50 (◦ C) 481.70
T95 (◦ C) 810.10
Flow rate (kmol/h) 571.00
of State). The feed condition is set as: temperature of 372◦ C and pressure 3 bar.
Using the proposed method in Section 4.2.2, the Fenske parameters in terms of key
components and recoveries are optimized, and the product properties in terms of TBP
points and flow rate are calculated. These results are shown in Table 4.3.
Table 4.3: Optimized Fenske parameters for the simple distillation column
Specification Calculation Fenske parameters Optimized values

T5 (◦ C) 320.50 320.55 LK 12
T50 (◦ C) 481.70 479.39 HK 18
T95 (◦ C) 810.10 808.72 RLK 0.9339
Flow rate (kmol/h) 571.00 570.08 RHK 0.9324
The optimized results in Table 4.3 show very good agreements with the specified values,
as the deviations of the TBP temperatures and flow rate are less than 3 ◦ C and 1
kmol/h respectively. The optimal key components and recoveries for this column were
automatically selected by the proposed optimization model, without the need for initial
guesses.
The results in Table 4.3 indicate that the proposed model can provide good predictions
for the first simple column in a decomposed column sequence. In the next section, the
methodology is applied to a sequence of simple columns.
4.3 Selecting Fenske parameters for a sequence of simple

columns
4.3.1 Systematic approach for selecting Fenske parameters of a

sequence simple columns
In this work, the crude oil distillation column is decomposed into a series of simple
columns. A decomposition with five products including Residue, HGO, LGO, HN and
a mixed top product (LN and Gas) is shown in Figure 4.10. As discussed in Section
2.2.1, the Fenske method is applicable to a simple column with one feed, a top product
and a bottom product, therefore the top product of the last column is a mixed top
product containing both LN and Gas. Only material balance is taken into account in
these columns. Note that the degrees of freedom for the product flow rate specifications
are:
number of total products − 1
LN + Gas
NetFeed3
Column 4
NetFeed2
Column 3
HN
NetFeed1
Column 2
LGO
Crude
Column 1
HGO
Residue
Figure 4.10: Applying the proposed optimization model to a series of columns
The objective function for column j is to to minimize the difference between the
calculated values and the specified values.
Minimize [(∆T 5j )2 + (∆T 50j )2 + (∆T 95j )2 + (∆Bj )2 ] (4.2)

Θj
where
Θj = (LKj , HKj , RLKj , RHKj )

∆T 5j = T 5%j,calc − T 5%j,spec
∆Bj = Bj,calc − Bj,spec
j: number of the simple column in an indirect sequence
In this decomposition, the top product of each column is used as the feed to the
next column. The first simple column is optimized to generate the most appropriate
key components and recoveries, using the approach in Section 4.2.2. Then the final
calculated top product of column 1 (flow rate and component mole fraction) provides
feed for the second simple column, and then the second column can be optimized to
obtain its best Fenske parameters. This procedure is repeated until the last simple
column is optimized.
To calculate the relative volatilities of the first simple column, it is straightforward

to obtain the K-values of all pseudo-components from the crude oil feed in HYSYS.
However, the K-values for the following simple columns have to be calculated. In order
to obtain these K-values, vapour-liquid equilibrium data for each feed stream (excluding
the crude oil feed to the first column) are needed, which can be determined by stream
flash calculations. In this work, the flash calculations, assuming saturated vapour of the
feed streams, are supported by simulation software HYSYS. The procedure is illustrated
in Figure 4.11. The detailed information of this link can be found in Appendix B.
Top product
composition link
of column j
Flash Calculation
for K-values of feed
to column j+1
(HYSYS)
Optimization for
column j+1 link
Figure 4.11: Generating K-values of the feed to column j + 1 by flash calculations

Besides the constraints that apply to a single column (see Section 4.2.2), other
constraints should also be obeyed when applying the optimization model to a series
of simple columns. The light and heavy key components in a downstream column
(j + 1) should be lighter than those of an upstream column j. This is because the
decomposition of the crude oil distillation column is in an indirect sequence, and a
downstream column should contain a higher proportion of lighter components than
those of the upstream column.
4.3.2 Illustrative example: Applying proposed approach to a crude

oil distillation column
In order to apply the proposed approach to a crude oil distillation column, assay data
of the crude oil and its required product fractions in terms of TBP points and flow
rates should be provided first.
The product TBP points and flow rates used in this example are obtained from a
rigorous simulation of a crude oil distillation column, whose operating conditions and
specifications can be found in Section 3.3.7. The product TBP points are generated
from facilities in HYSYS (i.e. Oil Manager), as shown in Table 4.4. Only four products,
Residue, heavy gas oil (HGO), light gas oil (LGO), and heavy naphtha (HN) can be
specified at the same time, as the fifth product (top distillate) is determined by mass
balance with the given crude oil feed.
Table 4.4: Product specifications for applying the proposed approach to an atmospheric
column

Residue 320.20 481.00 810.00 571.00
HGO 236.50 335.20 407.80 291.60
LGO 176.40 238.80 307.90 512.00
HN 110.00 162.30 207.90 396.70
Given the product specifications presented in Table 4.4, the method proposed in Section
4.3 systematically determines the most appropriate key components and recoveries
(Fenske parameters), and calculates the corresponding product properties, which are
shown in Table 4.5.
Using the key components from Table 4.5, the contour plots of the objective function
for the four simple columns are visualised in Figures 4.12 to 4.15. These contour plots
further demonstrate that the objective function of each column is smooth and has only
one minimum, and thus the minimum can be guaranteed to be found by the proposed
optimization method.
10
20
Recovery of light key component 30
40
50
60
70
80
90
100
10 20 30 40 50 60 70 80 90 100
Recovery of heavy key component
Figure 4.12: Contour plot of objective function for simple column 1 (RLK1 -RHK1 )
10
20
30
40
50
60
70
80
90
100
10 20 30 40 50 60 70 80 90 100
10
20
30
40
50
60
70
80
90
100
10 20 30 40 50 60 70 80 90 100
Table 4.5 compares the calculated product TBP temperatures and flow rates against
10
20

30
40
50
60
70
80
90
100
10 20 30 40 50 60 70 80 90 100
Table 4.5: Optimization results with comparison to product specifications
T5 T50 T95 Flow rate

(◦ C) (◦ C) (◦ C) (kmol/h)
Residue calc 320.55 479.39 808.72 570.08
Residue spec 320.50 481.70 810.10 571.00
Deviation 1 0.05 -2.31 -1.38 -0.92
HGO calc 237.31 329.78 415.63 291.68
HGO spec 236.70 335.10 407.70 291.60
Deviation 2 0.61 -5.32 7.93 0.08
LGO calc 175.60 237.74 314.08 512.17
LGO spec 176.50 238.80 307.80 512.00
Deviation 3 -0.9 -1.06 6.28 0.17
HN calc 110.29 161.48 210.40 396.76
HN spec 110.20 162.30 207.90 396.70
Deviation 4 0.09 -0.82 2.50 0.06
Table 4.6: Optimized Fenske parameters corresponding to the results in Table 4.5

LK 12 10 7 4
HK 18 14 10 7
RLK 0.9339 0.9217 0.9054 0.9684
RHK 0.9324 0.8602 0.9687 0.8971
the specified values in Table 4.4; Table 4.6 shows the key components and recoveries
returned for each column by the proposed optimization approach. Most deviations of
TBP temperatures are around 2◦ C or less. The maximum deviation is 7.9◦ C, which is
associated with heavy gas oil. The calculated flow rates of all the four products show
good agreement with the specified values, with deviations less than 1 kmol/h.
As discussed in Section 3.2.2, there are some limitations in the existing search methods
for identifying the suitable key components and recoveries, e.g. highly sensitive to the
initialization; the search methods and column design are carried out at the same time,
which causes significant convergence problems; product compositions are obtained by
interpolating between the results from Underwood and Fenske methods, introducing
multipliers kRact /Rmin to the search method which need to be updated manually. The
proposed method in this work is developed to overcome these limitations.
The proposed method is based on the total reflux condition, and is more simpler than
the previous approach. The features of the new method are summarized as follows:
Theres is no need to provide suitable initial guesses for key components and
recoveries. Given product specifications, solutions for key components and
recoveries can be easily found. In contrast, the convergence of the existing method
(Chen, 2008) is highly sensitive to initialization.
There is no need to solve the complex Underwood equations and no need to carry
out column design during the search process. From the author’s experience of
using the previous method, most convergence failures are caused by enthalpy
balances while designing a column. Therefore, in the proposed method, the
suitable key components and recoveries are identified without involving detailed
column design, e.g. enthalpy balances.
There is no need to assume the ratio of finite reflux to the minimum reflux
(R/Rmin ) for each simple column. Previous works (Gadalla et al., 2003b; Chen,
2008) set initial R/Rmin values for simple columns, in order to carry out the
interpolation to predict product compositions. If a convergence failure is caused
by unbalanced heat duty calculation of any simple column, the R/Rmin values
have to been updated manually. The proposed method employs Fenske method
itself rather than both Fenske and Underwood methods. Thus, no interpolation
is needed, and therefore the manually updated variables R/Rmin are not required
any more.
Due to its simplicity and user friendly feature, the proposed method is much easier
to converge and requires significantly less computation, compared to the existing
automatic search method of Chen (2008). However, the accuracy should also be
compared, in order to check whether the approximation of product properties (TBP
temperatures and flow rates) have been compromised.
Given the same crude oil data from Table 4.1, the product properties in terms of TBP
temperatures and flow rates, and the corresponding key components and recoveries
are obtained directly from the work of Chen (2008), as shown in Tables 4.7 and 4.8,
respectively. The largest deviation in TBP temperature in Table 4.7 appears in heavy
naphtha, which is 7.2◦ C. Although the deviation of flow rate for each product is less
than 4%, the method of Chen (2008) underestimates all the bottom product flow rates,
which can lead to a difference of 22 kmol/h in the last top distillate product. The
22 kmol/h hydrocarbons should belong to heavier products (e.g. Residue, HGO), and
therefore they are heavy hydrocarbons. With more heavy hydrocarbons than that
specified, the boiling temperatures of the last top distillate can be much different than
the specified values, and therefore the quality of this product can be compromised.
Table 4.7: Optimization results and specifications of Chen (2008, Chap. 3)

(◦ C) (◦ C) (◦ C) (kmol/h)
Residue calc 322.70 483.10 809.50 563.40
Residue spec 320.20 483.30 809.80 571.00
Deviation 1 2.50 -0.20 -0.30 -7.60
HGO calc 237.80 336.50 410.50 284.50
HGO spec 240.80 334.60 405.50 291.60
Deviation 2 -3.00 1.90 5.00 -7.10
LGO calc 178.20 239.90 311.90 508.60
LGO spec 176.10 238.00 307.1 512.30
Deviation 3 2.10 1.90 4.80 -3.70
HN calc 103.80 166.10 210.70 393.20
HN spec 111.00 162.70 207.90 396.70
Deviation 4 -7.20 3.40 2.80 -3.50
Table 4.8: Optimized key components and recoveries of Chen (2008, Chap. 3)
(corresponding to results in Table 4.7)

LK 11 10 7 3
HK 18 13 9 7
RLK 0.9740 0.8520 0.9000 0.9800
RHK 0.9650 0.5040 0.77007 0.9800
From Tables 4.5 and 4.7, it can be seen that the product TBP temperatures predicted
by the proposed method and by Chen (2008) have similar degrees of accuracy, for which
the maximum deviation is less than 8◦ C. The proposed method is better for predicting
flow rates than the method of Chen (2008), in terms of deviations from specifications.
Both methods can systematically determine the key components and recoveries for
the corresponding shortcut distillation model, which are then used to estimate product
properties. The proposed method can achieve similar predictions for product properties
as the method of Chen (2008).
The key advantage of the proposed method is that significantly less computation is
required. However, those advantages also present limitations of the new method:
Since the proposed method is based on the Fenske condition, no detailed column
design is carried out. The minimum number of stages is calculated.
The proposed method does not take into account heat balances of the simple
columns, and as such it cannot be directly applied to design of heat-integrated
crude oil distillation columns. No information is related to the stream tempera-
tures, duty of pumparound and condenser, etc. to allow heat-integration aspects
to be considered.
The method can be incorporated into the optimization framework for design of heat-
integrated crude oil distillation columns. For example, the proposed method can be used
to replace the corresponding part in the framework for generating key components and
recoveries in the model of Chen (see Section 1.2). This point will be discussed further
in terms of future work (Chapter 6).
The proposed method is also useful for optimizing a specific product flow rate or
maximizing the total product income given certain product quality constraints. These
applications will be presented in Sections 4.4 and 4.5.
4.4 Applying proposed approach to optimize a specific

product flow rate in a crude oil distillation column
In refineries, the crude oil distillation columns is used to separate the crude oil into
different products, which are suitable for various downstream processing units or
blended into end products. For instance, light naphtha can be directly blended into final
product gasoline. Heavy naphtha (HN), however, requires catalytic reforming before it
is blended into gasoline, so HN is an intermediate product. For those products which
are blended into a final product, the prices of the final product may be used to indicate
the values (or ”transfer price”) of the crude oil distillation product, as the cost of
blending processes can be ignored (Chen, 2008, p. 144). The value of the intermediate
products may be approximated by the value of the corresponding final product less
by the downstream operating cost (Maples, 2000). For example, the unit price of the
crude oil feed and the unit values for the distillation products are summarized in Table
4.9 (Chen, 2008).
Table 4.9: Crude oil cost and prices of the product streams obtained from an
atmospheric distillation column (Chen, 2008, p. 145)
Stream End product Downstream process Cost/Value of streams

($/barrel) ($/kmol)
LN Gasoline Blending 91.7 73.4
HN Gasoline Catalyst Reforming 71 92.7
LGO Jet fuel Hydrotreating 79.1 128.1
HGO Diesel Blending 84.6 215.7
Residue Residue fuel oil N/A 47.9 204.3
Crude oil 66.7 108.2
Table 4.9 shows that the values of different crude oil products are different, and the HGO
product is the most valuable product in terms of molar flow. One of the objectives of the
refining industry is to maximize product profit, which means the crude oil distillation
process should produce more valuable products. Therefore, the product flow rates of a
crude oil distillation column should be optimized.
In this section, a method is proposed to optimize a product flow rate in order to increase
the product profit. This optimization method is based on the Fenske model presented in
Sections 4.1 to 4.3, with the objective of maximizing the flow rate of the most valuable
product.
As reviewed in Section 2.4.3, Alattas et al. (2011) proposed a product planning model
to optimize the product yields of a crude oil distillation column. This model is based on
mass balance calculations using the fractionation index (see Equation 2.24). However,
no explicit method for defining the fractionation index is provided; therefore it is not
possible to apply this method to other cases. Moreover, no constraints of temperature
deviation are set when maximizing a product flow rate, so product qualities cannot be
controlled.
In Sections 4.2 and 4.3, the objective is to minimize the deviation between the calculated
values and specified values of product properties, in terms of three TBP temperatures
and product flow rates. The most appropriate key components and recoveries can
then be obtained from the optimization results. During this optimization, the TBP
temperatures and flow rate specifications are fixed.
In the approach presented here, to identify opportunities to increase the product profit,
the yields of all the crude oil products may change. Consequently, the TBP temperature
profiles will be different to those in the reference case. As shown Figure 4.16, if the yield
of the most valuable product, which is heavy gas oil here, is to be increased, the two
limiting lines representing the mass balance for this product should move away from
each other. At the same time, the product quality represented by TBP temperatures
should be within an acceptable range.
TBP
LN HN LGO HGO Residue
Off-Gas
Volume percentage distilled
Figure 4.16: Effect of increasing the yield of heavy gas oil on product TBP
characteristics
In the work presented in this section, the Fenske parameters (key components and
recoveries) are varied to allow the product flow rates to be optimized, and the TBP
temperatures are included as constraints. The distillation column model equations, the
objective function and its constraints are described as follows.
For component i, the mass balance is
fi = bi + di (4.3)
where fi , bi and di are the molar flow rate of component i in the feed, top and bottom
products.
The Fenske equation for predicting non-key component distributions (Equation 2.6)
can be rearranged as:

di 1 − RHK
= (αi,HK )Nmin (4.4)
bi RHK b
By substituting Equation 4.3 in Equation 4.4 gives
fi
bi = (4.5)
1−RHK
1 + (αi,HK )Nmin RHK b
The minimum number of stages for a given separation Nmin can be calculated by
rewriting Equation 2.5, which is
h i
RLK 1−RHK
ln 1−RLK / RHK
d b
Nmin = (4.6)
ln(αLK,HK )
Applying Equations 4.5 and 4.6 to a sequence of simple columns, as shown in Figure
4.17, the bottom product flow rate of each column can be determined.
D4
Column 4
B4
Column 3
B3
Column 2
Crude B2
Column 1
B1
Figure 4.17: Block diagram representing product yields of a series of simples columns
For component i in column j for a n-component separation, its flow rate in the bottom
product is
fi,j
bi,j = 1−R (4.7)
HK j
1 + (αi,HK j )Nmin,j RHK j
b
where
RLK j
1−R
HK j
ln 1−RLK j / RHK j
d d
Nmin,j =
ln(αLK j ,HK j )
The objective function for maximizing the product flow rate of column j will be as
follows.
n
X
Maximize bi,j
Θ
i=1
subject to |T 5%j,opt − T 5%j,base | ≤ δj

(4.8)
|T 50%j,opt − T 50%j,base | ≤ δj
|T 95%j,opt − T 95%j,base | ≤ δj
Θ = (LKj , HKj , RLK j , RHK j )
where T 5%j,base , T 50%j,base and T 95%j,base denote the TBP points for the bottom
product of the column j in the base case; T 5%j,opt , T 50%j,opt and T 95%j,opt denote the
TBP points for the optimized bottom product of the column j; LKj , HKj , RLK j and
RHK j are the key components and recoveries of column j; LKj and HKj are integer
variables, while RLK j and RHK j are continuous variables.
The objective can also be defined as minimizing one product flow rate with a given
tolerance for temperature deviations. Since Fenske mass balance calculations for these
simple columns are carried out sequentially, minimizing a product flow rate of an
upstream column may facilitate increasing the product flow rate of its downstream
column.
Then the net profit generated by product and crude oil feed can be written as
r
X Xn
net profit = Pprod,j ∗( bi,j ) − Ccrude ∗ Fcrude (4.9)
j=1 i=1
where Pprod,j and Ccrude are the unit price of product j and the crude oil respectively;
Pn
i=1 bi,j and Fcrude are the flow rates of product j and crude oil feed; r is the number
of the product of the crude oil distillation column.
The model for optimizing product flow rate is formulated as a mixed integer non-linear
constrained programming problem (Edgar, Himmelblau and Lasdon, 2001) and coded
in Matlab (v2009b). A case study is presented in Section 5.1 to demonstrate the model.
4.5 Applying the proposed approach to optimize the total

product income for a crude oil distillation column
The main purpose of an optimization-based design approach for a refinery is to identify

an optimal design solution, which can generate more product profit or decrease the
total cost of the process. In Section 4.4, if TBP tolerances are given, the maximum
or minimum flow rates of one product can be calculated. Using the maximum flow
rate of the most valuable product, the total product profit can be increased. However,
the flow rates of all the products are optimized one-by-one from the upstream column
to the downstream column. This sequential optimization method is not suitable for
maximizing the total product income, as it is not designed to search for the best
combination of product flow rates.
In this section, the objective is to maximize the total product profit with product
quality constraints. As discussed in Section 4.4, the net product profit is written as
r
X Xn
net profit = Pprod,j ∗( bi,j ) − Ccrude ∗ Fcrude
j=1 i=1
If the flow rate of the crude oil feed and its unit price are constant, then the cost of the
crude oil (Ccrude ∗ Fcrude ) is fixed. Therefore, maximizing the net product profit can
be treated as maximizing the total product income ( rj=1 Pprod,j ∗ ( ni=1 bi,j )). All the
P P
calculations involve non-linear equations (Fenske equations), integer and continuous

variables, and also the product qualities have to be controlled. Thus, the maximization
of the total product income is an mixed-integer non-linear problem.
For non-linear problems, it is very difficult to determine the global optimum due to the
non-convex feature in the objective function and constraints (Weise, 2009). Non-linear
problems have also been shown to often contain multiple local optima (Esposito and
Floudas, 2000). For this product income maximization, in addition to existence of
multiple solutions, there are some special features: the variable values involved (flow
rates of all the products) are determined by sequential Fenske calculations of simple
columns, hence they are not independent of each other; TBP reconstruction and K-
value HYSYS calculations are included in this optimization, causing the optimization
to be more complicated. It is well known that deterministic optimization methods,
such as those based on gradient descent, can be easily trapped in a local optimum.
Stochastic methods utilize random vectors to update the variables, and they are more
suitable to find the global optimum than deterministic methods. Many stochastic
methods have been proposed to search for the global solution, e.g. Simulated
Annealing, Random Optimization, Genetic Algorithms, Particle Swarm Optimization,
Hill Climbing (Weise, 2009).
In this work, the Random Optimization method is used to maximize the total product
income due to its effectiveness and simplicity of implementation (White, 1971; Gentle,
2004). Random Optimization works by iteratively moving to better solutions in
the search-space, which are sampled using a probability distribution surrounding
the current position. The Random Optimization can be pure random search-based
(blind random search) or creeping random search-based (localized random search)
(White, 1971; Gentle, 2004). Pure random search, which applies uniform probability
distribution, is not efficient in the optimization (White, 1971). Creeping random search,
which applies normal probability distribution (Gaussian distribution), is more efficient
when the optimal solution is not too far away from the base case. That is, the optimal
value of a product flow rate should be located within a certain range according to the
given TBP temperature constraints.
In this work, Normal Distribution or Gaussian Distribution is used. Some main features
are:
Gaussian Distribution is shown in Figure 4.18. The current position (µ) in

Figure 4.18 denotes one of the current product flow rates; all the independent
product flow rates have their own Gaussian distributions. The flow rates of all
the products are changed at the same time to form a new mass balance and
thus new value of product income. If the product income obtained from the
new solution is increased, then the current positions (the combination of all the
product flow rates) is then replaced by the new positions. The process repeats
until convergence.
0.4
0.3
0.2
0.1
-3σ -2σ -σ μ μ' σ 2σ 3σ
Figure 4.18: Gaussian Distribution for generating a new solution for a product flow
rate
where µ is the mean and σ is the standard deviation of the Gaussian distribution;
µ0 is the new solution.
As a stochastic optimization method, the optimum solution is not dependent

on the initialization of the problem. It can also cope with discontinuity in the
objective function (Edgar, 2001).
Although the Random Optimization method can avoid being trapped in local
optima, it cannot guarantee to find the global optimum unless an infinite number
of iterations are carried out, which is impossible in practice. Therefore, a trade-
off between the computation time and the quality of solution has to be made by
defining convergence criteria and optimization parameters appropriately.
The objective function and the constraints of the optimization for increasing product
income are:
r
X n
X
Maximize Pprod,j ∗ ( bi,j )
Θ
j=1 i=1
subject to T 5%j,opt ∈ (T 5%j,lower − T 5%j,upper )

(4.10)
T 50%j,opt ∈ (T 50%j,lower − T 50%j,upper )
T 95%j,opt ∈ (T 95%j,lower − T 95%j,upper )
Θ = (LKj , HKj , RLK j , RHK j ); (j = 1, ..., r − 1)
where T 5%j,opt , T 50%j,opt and T 95%j,opt denote the TBP points for the optimized
bottom product of the column j; T 5%j,lower , T 50%j,lower and T 95%j,lower are the
lower bound of the TBP points for bottom product j; T 5%j,upper , T 50%j,upper and
T 95%j,upper are the upper bound of the TBP points for bottom product j.
Although there are r products, only r − 1 products are specified, as the last one is
determined by material balance when the feed is fixed. The optimization algorithm is
illustrated in Figure 4.19. Using this method, a single run of this optimization with
100 iterations is shown in Figure 4.20.
As a stochastic method, the Random Optimization approach improves the product

income using random moves, i.e. randomly updating the current values to new
positions within certain probabilities (Gaussian Distribution). Therefore, the results
from different runs are unlikely to be identical to each other. Thus, multiple runs are
required in order to find better solutions. The more runs are used, the more chance a
better solution can be found. However, a trade-off is needed between the computational
Get initial solution
Generate a new solution

using Gaussian Distribution
Fenske sequential
calculations
Calculate
new product income
Product income improved?

Then move to new solution;
otherwise, keep the old value
Convergence
criteria
Final solution
(flow rates, total income)
Figure 4.19: Random Optimization for maximizing total product income
time consumed by multiple runs and the quality of the results, in terms of total product
income and the flow rates for each product.
Suitable values for the standard deviation of Gaussian distribution, σ, have to be

selected. If the σs are too small, then the range of variability for new positions are
very small, which means more iterations will be required to achieve a certain product
income. If the σs are too big, then infeasible solutions are likely to be generated, which
is not effective for optimization. Therefore, appropriate σs should be chosen for the
optimization.
This Random Optimization method for maximizing the product income is coded in
5
x 10
3.475
3.47
3.465
Total product income ($/h)

3.46
3.455
3.45
3.445
3.44
3.435
3.43
0 20 40 60 80 100 120
Iteration times
Figure 4.20: A single run with 100 iterations for maximizing product income using the
method illustrated in Figure 4.19
Matlab (v2009b) and will be demonstrated in Case Study 5.2.
4.6 Summary
The Fenske distillation design method is proposed for predicting product compositions
and hence product qualities in terms of boiling points of a crude oil distillation column.
Given the product specifications from a petroleum refinery, in terms of TBP points
and flow rates, the new search method can systematically identify the most suitable
key components and recoveries for the required separation.
The proposed method has advantages, compared to the existing search methods
presented by Gadalla et al. (2003b) and Chen (2008). It rarely requires intervention
by the designer, does not require converged column simulation results, and can be
applied to both design and retrofit scenarios. More importantly, the proposed method
does not require initial guesses for key components and recoveries; the solutions of
appropriate key components and recoveries can be easily found; the factor kR/Rmin
that requires manual updating is not needed. The method is applied to simple columns
and atmospheric columns, and the product results are compared with the specifications.
The maximum deviation of TBP points of this method is around 8 ◦ C, the accuracy
of which is similar to those obtained from Chen (2008); the product flow rates show
better predictions than those of Chen (2008).
There are also some limitations for this method, such as no energy balance and detailed
column design are involved during the search. This limitation can be overcome by
incorporating the results of this method as inputs to the design framework of Chen
(2008).
The proposed model may be applied to optimize a particular product flow rate.
TBP constraints, which are not included in the work of Alattas et al. (2011), are
considered during the optimization. Based on the proposed method, an optimization
approach is presented to maximize the total product income, taking into account
product quality constraints. The Random Optimization algorithm is employed in
this income maximization approach. The optimal key components and recoveries in
these applications can be obtained automatically. Two case studies illustrating these
applications are presented in Chapter 5.
Chapter 5
Case Studies
In Chapter 4, a search method for systematically transforming industry product

specifications to those of shortcut column models is proposed. The application of
the proposed method will be illustrated in this chapter by two case studies, including
optimizing a specific product flow rate and maximizing total product income.
Case study 5.1 applies the method presented in Section 4.4 to maximize or minimize
a particular product flow rate. The flow rates of all the products are not optimized
simultaneously. Product TBP temperatures are also considered during these optimiza-
tions.
Case study 5.2 utilizes the Random Optimization proposed in Section 4.5 to maximize
the total product income within certain constraints. In this case study, product flow
rates are optimized simultaneously in order to maximize income. The key components
and recoveries associated with the optimal solution are also generated.
5.1 Case study 5.1: Profit improvement by maximizing

the flow rate of the most valuable product of a crude
oil distillation column
In this case study, the approach proposed in Section 4.4 is applied to a series of simple
columns for optimizing the a particular product flow rate. As discussed at the beginning
113
CHAPTER 5. CASE STUDIES 114
of Section 4.4, heavy gas oil (HGO) is the most valuable product. Thus, the objective
of this optimization is to maximize the product flow rate of HGO. Consequently, the
flow rates of the adjacent products for HGO, which are Residue and LGO, are reduced.
The base case data of the existing crude oil distillation column are presented in Section
5.1.1.
5.1.1 Base case data
An existing atmospheric distillation column, presented in Figure 5.1a, processes 2611

kmol/h (100,000 bbl/day) of crude oil to produce five products: Residue, heavy gas
oil (HGO), light gas oil (LGO), heavy naphtha (HN) and mixed-top product (light
naphtha (LN) and Gas). This atmospheric distillation column can be represented by
the block flow diagram shown in Figure 5.1b.
Off-Gas
LN + Gas
Water
LN
Column 4
A
TPA
Column 3
MPA D
HN
HN
BPA Column 2 LGO
U LGO Crude
Steam Column 1
Crude HGO
HGO
Steam Residue
Residue
(a) Atmospheric distillation column (b) Block flow diagram of the atmospheric distilla-
tion column
Figure 5.1: Case study 5.1: Atmospheric distillation column
The true boiling point curve of the crude oil is in Table 5.1. The product specifications
of this atmospheric distillation column are shown in Table 5.2, which is the base case
for improving the product income by the approach presented in Section 4.4.
The product unit values and crude oil cost in this case study are shown in Table 5.3.
Either the molar unit price or volumetric unit price can be applied to calculate the total
product income. The material balances of all the simple columns are carried out by
Fenske method, in which molar calculations are used. Therefore, it is straightforward
to obtain the product income by using the molar unit prices in Table 5.3 and flow rates
in Table 5.2. If the barrel price is applied, then the molar flow rates can be transformed
Table 5.1: Case Study: Crude oil TBP data (Watkins, 1979, p. 129)

0 -3
5 63.5
10 101.7
30 221.8
50 336.9
70 462.9
90 680.4
95 787.2
100 894
Density 865.4 kg/m3
Table 5.2: Case Study: Product properties of the base case

Residue 320.20 481.00 810.00 571.00
HGO 236.50 335.20 407.80 291.60
LGO 176.40 238.80 307.90 512.00
HN 110.00 162.30 207.90 396.70
to barrels using the molecular weight and density of each pseudo-component, which can
be extracted from Oil Manager in HYSYS. In the case studies of this chapter, the molar
price is used. The current total product income of the base case is 2967 MM$/y.
Table 5.3: Case Study: Unit prices of all the streams (Chen, 2008, p. 145)
Stream End product Downstream process Price/Values for streams

($/barrel) ($/kmol)
LN Gasoline Blending 91.7 73.4
HN Gasoline Catalytic Reforming 71 92.7
LGO Jet fuel Hydrotreating 79.1 128.1
HGO Diesel Blending 84.6 215.7
Residue Residue fuel oil N/A 47.9 204.3
Crude oil 66.7 108.2
The cost of crude oil and unit prices of its products vary frequently, according to
the market of petroleum industry. However, in this work, these values are treated as
constant values in the optimizations for improving product income. Using different cost
of crude oil and different prices of products will not affect the fundamental basis of the
proposed optimization methods in Sections 4.4 and 4.5.
5.1.2 Optimization approach and results
Given the base case presented in Section 5.1.1, the flow rate of HGO is maximized
using the method proposed in Section 4.4. The maximum deviation of product TBP
temperatures should not exceed 10 ◦ C. A smaller deviation can be specified according to
product quality requirements. Different deviations can be applied to different products
according to the designer, however, these deviations should be specified within the
maximum value.
The optimization starts from the first column and sequentially transfers the calculated
top product to the downstream columns. In the first column, the Residue product flow
rate is minimized for a given TBP deviation, in order to provide more feedstock for the
second column, which will produce the most valuable product HGO. For the second
column, the flow rate of HGO is maximized and the quality of HGO in terms of TBP
temperatures are controlled within the tolerance of 10 ◦ C. So far, the flow rate of the
most valuable product, HGO, has achieved its maximum value for the given deviation,
which results in less feedstock to its downstream column. As shown in Table 5.3, LGO
is the third valuable product, so its flow rate is also maximized. No optimization is
carried out in the last column. The optimization results are shown in Table 5.4, with
comparison to the values from the base case. The corresponding key components and
recoveries are shown in Table 5.5.
Table 5.4: Product property results for maximizing the flow rate of heavy gas oil

(◦ C) (◦ C) (◦ C) (kmol/h)
Residue opt 318.20 483.00 810.39 558.35
Residue base 320.50 481.70 810.10 571.00
Deviation 1 -2.30 +1.30 +0.29 -12.65 (-2%)
HGO opt 246.49 325.20 416.83 355.13
HGO base 236.70 335.10 407.70 291.60
Deviation 2 +9.79 -9.90 +9.13 +63.53 (+22%)
LGO opt 186.05 235.46 297.90 432.91
LGO base 176.50 238.80 307.80 512.00
Deviation 3 +9.54 -3.34 -9.90 -79.09 (-15%)
HN opt 109.97 163.22 200.14 396.27
HN base 110.20 162.30 207.90 396.70
Deviation 4 -0.23 +0.92 -7.76 -0.43 (-0.1%)
MixedTop* opt 3.56 77.18 149.50 858.34
MixedTop* base 3.31 75.50 139.50 839.70
Deviation 5 + 0.25 +1.68 +10 +28.64 (+3%)
* MixedTop: the top product of column 4, which contains LN and Gas.
Table 5.5: Optimized key components and recoveries corresponding to results shown in
Table 5.4

LK 13 8 8 5
HK 19 14 9 7
RLK 0.8802 0.9894 0.7539 0.8589
RHK 0.9828 0.9593 0.8627 0.8426
In Table 5.4, the flow rate of heavy gas oil increases by 64 kmol/h (+22%) compared
to the base case value; the Residue and light gas oil are reduced by 13 kmol/h (-2%)
and 79 kmol/h (-15%) respectively. According to the prices listed in Table 4.9 and net
profit calculation method in Equation 4.9, the net profit increased by this new product
distribution (flow rates of all the products) is approximately 5% (26 MM$/y), compared
to that of the base case. The corresponding key components and recoveries for each
simple column are also optimized, as shown in Table 5.5. These key components and
recoveries can be used as the specifications for shortcut column models, in order to
generate the optimized product distributions and TBP points shown in Table 5.4.
This optimization approach for increasing product flow rate is simple, requires no
initialization, and it can quickly provide an optimal product flow rate for a specific
product, with given temperature specifications and tolerances. The model can
automatically select the most appropriate key components and recoveries for shortcut
column models, i.e. the Fenske-Underwood-Gilliland model or its modified versions.
The limitation of this model is that only the mass balance is carried out. As no
enthalpy calculations are carried out, this model cannot consider the effect of operating
cost on total profit increase, especially utility costs. Heat-integrated design of crude
oil distillation systems needs to be carried out using more detailed models, e.g. the
shortcut model of Chen (2008) or using commercial simulation softwares, e.g. HYSYS,
Aspen Plus. However, the case study for optimizing total profit in Chen (2008, p.184)
shows that the increase of product income has a dominant effect in the total profit
increase. The total operating cost saving, the additional exchanger investment, the
product income and the total profit are extracted directly from the case study in Chen
(2008, p.184) and listed in Table 5.6.
From Table 5.6, it can be seen that the total operating cost saving (1.03 MM$/y)
is much smaller than the increase in product income (34.58 MM$/y). However, the
product income increase is 34.09 MM$/y, which is a dominate contributor for the total
Table 5.6: Profit increase of a case study in the work of Chen (2008, p.184)
Parameter Unit Value

Total operating cost saving MM$/y 1.03
Additional heat exchanger investment MM$/y 0.54
Increase of product income MM$/y 34.09
Total profit increase MM$/y 34.58
profit increase, 34.58 MM$/y. The results in Table 5.6 provide indications: product
income is more important than operating cost savings, in terms of contribution to the
total profit increase. Therefore, although the proposed method in this work cannot
calculate the operating costs, it is still very beneficial for identifying opportunities to
increase the total profit of a crude oil distillation column.
The proposed optimization method applied in this section is capable of maximizing or

minimizing a specific product flow rate, which is useful when a particular product is
of interest. However, the optimizations of simple columns are carried out sequentially,
e.g. minimization in the first column and then maximization in the second column.
Therefore, the flow rates of all the products cannot be optimized at the same time.
With this limitation, opportunities may be lost to find the best combination of all
the product flow rates that can achieve the maximum product income. The Random
Optimization method proposed in Section 4.5 aims to overcome this limitation; it will
be illustrated in Section 5.2.
5.2 Case study 5.2: Maximizing the total product income

for an atmospheric distillation column
In Section 4.3, industry product specifications are translated to appropriate key

components and recoveries, which are required in shortcut column models. The key
components and recoveries of a simple column are important degrees of freedom, which
will affect the product properties in terms of flow rates and TBP temperatures. In this
case study, the objective is to maximize the total product income with certain product
constraints. From the base case in Table 5.2, 10◦ C is set as the maximum deviation of
the three TBP temperatures for each product specified; the deviation provides lower
and upper bounds for product qualities, as shown in Table 5.7.
The flow rates of the four products are used as the initial values for the income
Table 5.7: Case study: Product constraints for the product income optimization
Parameters Residue HGO LGO HN

Bound Lower Upper Lower Upper Lower Upper Lower Upper
T5 (◦ C) 310.2 330.2 226.5 346.5 166.4 186.4 100.0 120.0
T50 (◦ C) 471.0 491.0 325.2 345.2 228.8 248.8 152.3 172.3
T95 (◦ C) 800.0 820.0 397.8 417.8 297.9 317.9 197.9 217.9
optimization. The Random Optimization algorithm presented in Section 4.5 is then

applied to maximize the total product income. As discussed in Section 4.5, reasonable
values for the standard deviation of Gaussian distribution σ need to be selected. Using
trial and error, the value 15 (kmol/h)2 is selected as the standard variation of the
Gaussian distribution σ 2 for all the bottom products.
Starting from the base case in Table 5.2, 10 optimization runs are employed to search
for the maximum product income. Figure 5.2 shows the results of 10 runs with 100
iterations each for improving the total product income. The total computation time
required for the 10 optimization runs with 100 iterations each is approximately 50
minutes. In Figure 5.2, it is noted that this stochastic method, which utilizes Gaussian
probability, gives rise to different optimization ’pathways’. Thus, the results of these
runs are different.
5
x 10
3.48
3.475
3.47
3.465
3.46
3.455
3.45
3.445
3.44
3.435
3.43
0 10 20 30 40 50 60 70 80 90 100 110
Iteration times
Figure 5.2: 10 runs of optimization with 100 iterations for maximizing total product
income
As shown in Figure 5.2, the total product income of each run climbs up rapidly from
iteration 0 (the base case) to iteration 50, leading the total product income increase
to approximately 1% with respect to the base case. Compared to that in the first 50
iterations, the product income increases much more slowly in the last 50 iterations. By
the end of the 100 iterations, the maximum increase of product income is 35.8 MM$/y
(or 1%). Even though the rate of increase in product income is lower after 50 iterations,
it can be noticed that product income of some runs still gradually improves, as shown
in the Figure 5.2. Therefore, more iterations are needed.
35.00
Product income increase
30.00
25.00
(MM$/y)
20.00
15.00
10.00
5.00
0.00
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
Every 50 iterations
Figure 5.3: Product income increase of each 50 iterations (1000 iterations in total)
As the number of iterations increases, the improvement in product income become

smaller and smaller. Figure 5.3 is an example of 1000 iterations, showing product
income increase against each 50 iterations. It is noticeable that in the last 500 iterations
(11-20 in the horizontal axis of Figure 5.3), the increase in product income is very small.
In theory, the more iterations are used, the better the income will be. As discussed
in Section 4.5, the global optimum of this stochastic optimization can be found when
infinite iterations are provided. However, it is impossible to carry out infinite iterations
in practice. A trade-off between the computation time and the quality of the result
should be made.
For the case with 1000 iterations, the best income increase is 57.3 MM$/y (1.93%
increase with respect to that of the base case). The associated product yields and
TBP temperatures, and the corresponding key components and recoveries are shown
in Tables 5.8 and 5.9.
As discussed in Section 4.5, one of the advantages of stochastic optimization is that it

is not dependent on the initialization case, which is illustrated in Figure 5.4. Given
Table 5.8: Optimal product results of the product income maximization

(◦ C) (◦ C) (◦ C) (kmol/h)
Residue opt 320.13 483.97 810.81 555.38
Residue base 320.50 481.70 810.10 571.00
Deviation 1 -0.37 +2.27 +0.71 -15.62 (-2.7%)
HGO opt 237.34 325.30 417.37 354.00
HGO base 236.70 335.10 407.70 291.60
Deviation 2 +0.64 -9.80 +9.67 +62.40 (+20%)
LGO opt 176.97 231.17 299.75 487.61
LGO base 176.50 238.80 307.80 512.00
Deviation 3 +0.47 -7.77 -8.05 -24.39 (-4.8%)
HN opt 110.42 154.99 197.95 440.96
HN base 110.20 162.30 207.90 396.70
Deviation 4 +0.22 - 7.31 -9.95 +44.26 (+11%)
MixedTop* opt 2.80 72.50 136.60 773.06
MixedTop* base 3.31 75.50 139.50 839.70
Deviation 5 +0.51 -3.00 -2.9 -66.64 (-8%)
* MixedTop: the top product of column 4, which contains LN and Gas.
Table 5.9: Key components and recoveries for the results shown in Table 5.8

LK 12 10 7 5
HK 18 13 9 6
RLK 0.9366 0.8940 0.9133 0.7946
RHK 0.9100 0.7965 0.8908 0.8074
different initial values of product flow rates, the calculated TBP temperatures of
products can violate the specified constraints (lower and upper bounds in Table 5.7). If
the constraints are not satisfied, zero values are returned to the total product income,
as shown in the first 10 iterations in Figure 5.4a. However, after the 10 iterations,
the income of all the runs fall into a reasonable range, above 3.4 × 105 $/h. The
optimizations continue for 100 iterations.
From Figure 5.4a, it is difficult to see the income increase after all the runs are in the
feasible range. However, the income increase can be seen in Figure 5.4b, which shows
the income are improved gradually. The results indicate that the income optimization
are not sensitive to the initial values, which are the flow rates of the products. If
inappropriate flow rates are given as initial values, the income optimization can still
be carried out, as long as upper and lower TBP bounds are specified. The only
difference between starting from feasible solution and infeasible solution is that the
5
x 10
3.5

3
2.5
1.5
0.5
0
0 20 40 60 80 100
Iteration times
(a) The whole figure of income optimization starting from
initial income value of 0
(b) Part of figure (a) for indicating the income increase of the
10 runs
Figure 5.4: 10 runs for optimizing the total income starting from an infeasible case
latter consumes more iterations for achieving the same income value.
5.3 Summary
This chapter presents two case studies to illustrate the application of the proposed
method for automatically translating the industry product specifications to those of
shortcut column models.
Case study 5.1 shows that the Fenske model is readily applied to optimize a specific
product flow rate. In this case study, the most valuable product, heavy gas oil, can
be maximized within specified constraints, aiming to increase the product income.
Consequently, the yields of the adjacent products of heavy gas oil, Residue and light
gas oil, are reduced. The net product profit increases 26 MM$/y (approximately 5% to
that of the base case). Compared to the method of Alattas et al. (2011), the method
proposed here considers the quality of the product (TBP points) during optimization;
also, there is no need of fractionation index values to carried out the mass balances;
the key components and recoveries can be easily found.
In Case study 5.2 shows that the Fenske model is applicable to maximize the total
product income. Using Random Optimization algorithm, the product income is
maximized by varying the product flow rates and specifying lower and upper bonds for
controlling the product quality. A trade-off exists between the computation time and
quality of optimization results. The total product income, obtained from this case study
with 1000 iterations, increases by 57.3 MM$/y (1.93% compared to base case). Key
components and recoveries associated with this optimal solution can be automatically
identified. Moreover, the optimization is not dependent on a good initialization.
Chapter 6
Conclusions and future work
6.1 Conclusions
In this thesis, a methodology is presented for facilitating the design of heat-integrated

crude oil distillation systems (i.e. crude oil distillation columns and the associated heat
recovery systems). The approach applies short cut methods, so it is easy to use and
robust in convergence. It is shown to be sufficiently accurate to predict products of
crude oil distillation columns.
The Fenske method is proposed to approximate the desired products of a crude

oil distillation column and to search for the most appropriate key components and
recoveries, as it is much simpler and more robust than the Underwood method.
However, the Fenske method is based on the total reflux condition, and the method
itself has not been applied to a decomposed crude oil distillation column for translating
the industry product specifications into key components and recoveries.
Therefore, an evaluation of the Fenske method needs to be carried out. This evaluation
is supported by rigorous simulations for providing candidate key components and
recoveries; then trial and error is applied to identify the best combination of light key
and heavy key components with associated recoveries. Evaluation of the Fenske method
is carried out for simple steam-stripped columns, steam-stripped complex columns and
atmospheric distillation column.
Using the product compositions calculated by the Fenske method, product TBP
124
CHAPTER 6. CONCLUSIONS AND FUTURE WORK 125
temperature profiles are generated using simulation software. These TBP temperature
profiles show good agreement with those obtained from rigorous column models in the
range of approximately 5%-95% mole distilled. It is shown that the average relative
volatilities, required for Fenske calculations of simple columns, can be approximated
by the relative volatilities of the feeds.
The evaluation of the Fenske method shows that the Fenske method is capable of
predicting product properties (e.g. TBP temperature profiles) with sufficient accuracy,
as long as suitable key components and recoveries are given. Conversely, given the
product property specifications, an optimization approach is developed to identify the
most appropriate key components and recoveries.
The proposed optimization approach can automatically search for the most suitable
key components and recoveries for given product requirements. Compared to existing
methods (Gadalla, 2003b; Chen, 2008), the main features of this approach are
summarized as: it is not dependent on the initialization, which is crucial in the existing
methods; energy balances and the complex Underwood equations are not involved
during the search; the factor R/Rmin , which has to be manually updated in an existing
method, is avoided; the light key and heavy key components are treated as integer
variables during the search, rather than treated as continuous variables and rounded
up to the nearest integers. With these features, this approach is much simpler and
more robust in convergence than the existing method of Chen (2008). The approach is
applied to simple columns and complex crude oil distillation columns, and can easily
identify the suitable key components and recoveries. The maximum deviations between
the calculated and specified product properties, i.e. TBP temperature points and flow
rates are 8◦ C and 1 kmol/h, respectively.
The proposed optimization method can also be used to adjust the product flow rates for
various objectives, and to generate the corresponding key components and recoveries
that are useful for the shortcut models, e.g. short cut model of Chen (2008). Two
applications are considered in this work. The first one is to optimize a particular
product flow rate for a simple column, while the product qualities in terms of TBP
temperatures are constrained. Either maximizing or minimizing product flow rate of
a simple column can be set as the objective. The second application is to maximize
the total product income, i.e. to find the optimal combination of flow rates of all the
products. A stochastic method, Random Optimization, is used to carry out the income
maximization. The case study shows the optimal increase for the total product income
is 57.3 MM$/y (1.93% with respect to the base case). Key components and recoveries
of this optimal solution are also determined.
The proposed approach overcomes some limitations of the previous methods proposed
by Chen (2008), especially with regard to convergence problems. With less computation
time and robustness in the convergence, the approach can efficiently translate industry
product specifications to those required in the shortcut column models. Column
simulation using the shortcut column models plays a major part in the optimization
framework of heat-integrated design of crude oil distillation systems, hence facilitating
the column simulation can enhance the performance of the whole optimization
framework.
The Fenske method, which itself has not been applied in the previous research to
predict the crude oil distillation columns and provide key components and recoveries,
is explored in this thesis. The simplicity of this method allows the ’transforming of
product specifications’ to be carried out easily; the computation time is significantly
reduced, compared to the existing methods. The solution, in terms of key components
and their recoveries, can be guaranteed for given product separation requirements in
industry. The key components and recoveries are very important design variables
in shortcut column models, and they are also important degrees of freedoms in the
heat-integrated optimization framework (Section 1.2). A significant improvement for
identifying the most appropriate key components and recoveries may greatly enhance
the heat-integrated design of crude oil distillation systems. Less effort required
and much more robust in convergence indicates that more people, rather than a
limited number of experienced engineers, can apply the method to transfer product
specifications and then to smoothly carry out the simulation and optimization in the
heat-integrated design framework.
6.2 Future work
Possible directions for future work include:
1. The approach for predicting products can be incorporated into the optimization
framework of design of heat-integrated crude oil distillation systems. The
approach only accounts for mass balances; neither column design nor energy
balances are considered. Therefore, it needs to be incorporated into more
rigorous softwares, e.g. the optimization framework of Chen (2008), and be
tested. To do this, the approach can be coded as a subroutine and embedded

into the framework, instead of applying the existing search method of Chen
(2008), in order to identify the most appropriate key components and recoveries.
Alternatively, a modification of the existing search method can be carried out
to replace the interpolation method for predicting products (Section 3.2.1) with
Fenske method. The Fenske calculation and K-value flash calculation are already
coded in the framework. However, the constraints presented in Section 4.1 may
be required.
2. The accuracy of the proposed method may be further improved. For instance,
the K-values applied in the proposed method are derived from the composition
of the feed to each ’simple’ column. However, the live steam, injected into the
crude oil distillation column, will affect the vapour-liquid equilibrium. Therefore,
in the proposed shortcut calculations, if the K-values can take into account the
effect of live steam, the product results obtained from the method may be more
accurate than when only applying feed K-values. In this work, the TBP curve
reconstruction applies linear interpolation and extrapolation. Other interpolation
and extrapolation methods can also be applied to achieve more accurate TBP
curves, in terms of deviation from the curves generated by rigorous models.
3. The crude oil used in this work is Tia Juana Light oil (Watkins, 1979, p: 128-129).
Crude oil distillation columns process different feedstock, including light or heavy
crude oils. Therefore, the proposed approach can be extended to be applied into
different crude oils.
4. Although this approach is developed for crude oil distillation columns, it can also
be applied to other petroleum distillation processes, where boiling properties are
the product specifications, e.g. Fluidized Catalytic Cracking process, Delayed
Coker downstream separations.
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Appendix A
Data for illustrative example

3.3.5
250
200
150
HN_Fenske 1
100 HN_HYSYS
HN_Fenske 2
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure A.1: True boiling curve of HN product for Fenske and Rigorous methods (feed
K-value)
350
300
250
200
LGO_Fenske 1
150
LGO_HYSYS
100 LGO_Fenske 2
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure A.2: True boiling curve of LGO product for Fenske and Rigorous methods (feed
K-value)
133
APPENDIX A. DATA FOR ILLUSTRATIVE EXAMPLE 3.3.5 134
500
450
True boiling points (°C) 400
350
300
250 HGO_Fenske 1
200 HGO_HYSYS
150
HGO_Fenske 2
100
50
0
0 20 40 60 80 100 120
% Mole distilled
Figure A.3: True boiling curve of HGO product for Fenske and Rigorous methods (feed
K-value)
1000
900
800
700
600
500
Residue_Fenske 1
400
Residue_HYSYS
300
Residue_Fenske 2
200
100
0
0 20 40 60 80 100 120
% Mole distilled
Figure A.4: True boiling curve of Residue for Fenske and Rigorous methods (feed
K-value)
Appendix B
HYSYS-Matlab interface for

vapour-liquid equilibrium
calculation
Aspen HYSYS simulation can be accessed from external softwares using Automation
method (HYSYS 2006.5 Customization Guide*). Automation requires the use of third
party software to link to HYSYS in a client-server relationship. HYSYS is the server
and the third party software is the client. Using this functionality, the complexity of
a simulation can be hidden, and only the important parameters of the simulation is
accessed. Some client softwares that can access HYSYS are Microsoft Visual Basic,
C++, Matlab, etc.
In this work, a HYSYS-Matlab interface is required for a flash calculation in order to

generate the K-values. The top product of an upstream column is sent to the flash
calculation and then provide the feed K-values for the downstream columns. The
procedure is as follows.
Open HYSYS with only one active file, and then specify the components and
fluid property package (Peng-Robinson).
Create a material stream and a spreadsheet. The spreadsheet is used to receive

data from Matlab and sent the calculated data back to Matlab.
135
APPENDIX B. HYSYS-MATLAB INTERFACE FOR VAPOUR-LIQUID EQUILIBRIUM CALCULA
The Matlab code for this interface is shown below.
%*******************Interface with HYSYS******************************
%Specify molar composition of the mixture

XF = Xi D;
%Start the MATLAB−HYSYS commuication

hy = actxserver('HYSYS.Application');
% Active the HYSYS document and flowsheet opened in HYSYS

hyActive = hy.ActiveDocument;
hFlowsheet = hyActive.Flowsheet;
% Connect to HYSYS solver

hSolver = hyActive.Solver;
% Link to the material stream 'DEW'

hDEW = hFlowsheet.Streams.Item('DEW');
% Link to the spreadsheet 'SPRDSHT'

hSprd = hFlowsheet.Operations.Item('SPRDSHT');
%Link to cells A1 to A25 in 'SPRDSHT'

hCellA1 = hSprd.Cell('A1');
% Set the pressure of 'STREAM' to be 2.5 bar

hDEW.Pressure.SetValue(2.5, 'bar');
% Set the vapour fraction of 'STREAM' as saturated vapour

hDEW.VapourFraction.SetValue(1);
% Turn HYSYS Solver off

hSolver.CanSolve = 0;
% Delete the currrent values in cells A1 to A25

hCellA1.Erase;
hCellA2.Erase;
hCellA3.Erase;
hCellA4.Erase;
hCellA5.Erase;
hCellA6.Erase;
hCellA7.Erase;
hCellA8.Erase;
hCellA9.Erase;
hCellA10.Erase;
hCellA11.Erase;
hCellA12.Erase;
hCellA13.Erase;
hCellA14.Erase;
hCellA15.Erase;
hCellA16.Erase;
hCellA17.Erase;
hCellA18.Erase;
hCellA19.Erase;
hCellA20.Erase;
hCellA21.Erase;
hCellA22.Erase;
hCellA23.Erase;
hCellA24.Erase;
hCellA25.Erase;
% Set the mole fraction of components as given by XF

hCellA1.CellValue = XF(1);
% Turn HYSYS Solver on (HYSYS automatically determines phase equilibrium)

hSolver.CanSolve = 1;
% Define h D p l S T R E A M to use for retrieving phase equilibrium data

hDupl DEW = hDEW.DuplicateFluid;
% Get the composition of liquid phase in equilibrium with xf

x = hDupl DEW.lightliquidPhase.MolarFractionsValue;
% Get the K−value of the liquid phase in equilibrium with XF.

% K−value= yi/xi. In this case, feed XF is yi (vapour phase).
Kvalues = XF./x';
% K−value from this dew point flash calculation is applied to the next column
%******************End of Hysys calculation********************************
(* From http : //support.aspentech.com/P ublic/Documents/Engineering/Hyprotech

/2006.5/AspenHY SY S2006 5 − Cust.pdf )

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PREDICTING THE PRODUCTS OF

CRUDE OIL DISTILLATION

A thesis submitted to the University of Manchester

1.1 Features of crude oil distillation systems . . . . . . . . . . . . . . . . . . 21

1.2 Heat integration in crude oil distillation systems . . . . . . . . . . . . . 23

1.3 Motivation and objectives of this work . . . . . . . . . . . . . . . . . . . 25

1.4 Overview of this thesis . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26

2.2 Shortcut distillation column model . . . . . . . . . . . . . . . . . . . . . 28

2.2.2 Minimum reflux condition (Underwood method) . . . . . . . . . 31

2.2.3 Finite reflux condition and theoretical stages . . . . . . . . . . . 34

2.2.4 Average relative volatility . . . . . . . . . . . . . . . . . . . . . . 35

2.2.5 Extensions and applications of these shortcut methods . . . . . . 36

2.3 Design of crude oil distillation columns . . . . . . . . . . . . . . . . . . . 37

2.3.1 Existing design and analysis of crude oil distillation systems . . . 38

2.3.2 Shortcut models for crude oil distillation columns . . . . . . . . . 40

2.4 Product characteristics for crude oil distillation columns . . . . . . . . . 43

2.4.1 Industry product specifications for crude oil distillation columns 43

2.4.2 Product specifications for shortcut models . . . . . . . . . . . . . 46

2.4.3 Existing methods for characterizing crude oil products in shortcut

2.5 Concluding remarks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52

3 Shortcut Modelling of Crude Oil Distillation Columns 54

3.2.1 Effect of reflux ratio on predicting product compositions in

3.2.2 Algorithm analysis of the existing methods . . . . . . . . . . . . 59

3.3 Applying Fenske method to crude oil distillation columns . . . . . . . . 62

3.3.1 Application of Fenske method in simple crude oil distillation

3.3.2 Illustrative example: Applying Fenske method to a simple steam-

3.3.3 Application of the Fenske method in steam-stripped complex

3.3.4 Illustrative example: Applying the Fenske method to a complex

3.3.5 Illustrative example: Applying the Fenske method to a decom-

3.3.6 Application of the Fenske method in an atmospheric crude

3.3.7 Illustrative example: Applying the Fenske method to an atmo-

4 Systematic selection of Fenske parameters and applications 84

4.1 Methodology Statement . . . . . . . . . . . . . . . . . . . . . . . . . . . 84

4.2 Selecting Fenske parameters for simple distillation columns . . . . . . . 85

4.2.1 TBP curve reconstruction . . . . . . . . . . . . . . . . . . . . . . 85

4.2.2 Systematic approach for selecting Fenske parameters of a simple

4.3 Selecting Fenske parameters for a sequence of simple columns . . . . . . 95

4.3.1 Systematic approach for selecting Fenske parameters of a se-

4.3.2 Illustrative example: Applying proposed approach to a crude oil

4.4 Applying proposed approach to optimize a specific product flow rate in

4.6 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111

5 Case Studies 113

5.1.1 Base case data . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114

5.1.2 Optimization approach and results . . . . . . . . . . . . . . . . . 116

5.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122

6 Conclusions and future work 124

6.1 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124

A Data for illustrative example 3.3.5 133

B HYSYS-Matlab interface for vapour-liquid equilibrium calculation 135

3.1 Interpolation method for determining product compositions in the work

3.3 Crude oil compositions in the form of pseudo-component (corresponding

3.4 Crude oil feed conditions and product specifications . . . . . . . . . . . 67

3.5 Steam conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68

3.7 Simulation specifications for a decomposed crude oil distillation column

3.8 Initial selection of key components for the decomposed columns . . . . . 75

3.10 Pumparound specifications for the atmospheric distillation column . . . 82

3.13 Product property calculations for the atmospheric distillation column

4.1 Crude oil TBP data (Watkins, 1979) . . . . . . . . . . . . . . . . . . . . 87

4.2 Product specifications for applying the proposed approach to a simple

4.3 Optimized Fenske parameters for the simple distillation column . . . . 94

4.4 Product specifications for applying the proposed approach to an atmo-

4.5 Optimization results with comparison to product specifications . . . . . 99

4.6 Optimized Fenske parameters corresponding to the results in Table 4.5 . 99

Constant relative volatility through the whole column.