Process Simulation

© 2012 G.P. Towler / UOP. Towler & Sinnott Chemical Engineering

Design Lecturer slides
 Process Simulation
• Process simulation is used for the design, development, analysis, and
optimization of technical processes such as: chemical plants, chemical
processes, environmental systems, power stations, complex
manufacturing operations, biological processes, and similar technical
functions.

• Process simulation is a model-based representation of chemical,

physical, biological, and other technical processes and unit operations in
software.

• Process simulation software describes processes in flow diagrams

where unit operations are positioned and connected by product or feed
streams.

• The software has to solve the mass and energy balance to find a stable
operating point. The goal of a process simulation is to find optimal
conditions for an examined process. This is essentially an optimization
problem which has to be solved in an iterative process.
 Process Simulation History
• The history of process simulation is strongly related to the development of
the computer science and of computer hardware and programming
languages. Early working simple implementations of partial aspects of
chemical processes were introduced in the 1970s when suitable
hardware and software (here mainly the programming languages
FORTRAN and C) became available.

• The modelling of chemical properties began much earlier, notably the

cubic equation of states and the Antoine equation were precursory
developments of the 19th century. Initially process simulation was used to
simulate steady state processes. Steady-state models perform a mass
and energy balance of a stationary process (a process in an equilibrium
state) it does not depend on time.

• 1969 CACHE Computer Aids for Chemical Engineering,

• 2001 CAPE-OPEN CO-LaN (CAPE-OPEN Laboratories Network)

 Process Simulation History
 1961 FLOWTRAN- Applied Mathematics Dept., Monsanto

 1976- A major development effort has been underway at M.I.T. from 1976 to
1979 to develop a next-generation process simulator and economic evaluation
system named ASPEN (Advanced System for Process ENgineering). The
150,000-line computer program will simulate the flowsheet of a proposed or
operating plant. In addition to calculating detailed heat and material balances,
ASPEN can also provide preliminary estimates of capital and operating costs and
economic viability. The project is funded by the Department of Energy which will
use ASPEN to evaluate process alternatives for fossil energy conversion.

 AspenTech was founded on August 12, 1981 to commercialize the technology. In

1982, the company released its first product
 Process Simulation
• Once we have established the block flow and started filling in the main
vessels, heat exchangers, pumps, etc. we want to develop a mass and
energy balance for the process so we can start evaluating the process in
more detail

• The simulation is also the starting point for equipment design, as it will
set the flow rates and duties for process equipment

• In most companies, mass and energy balances are developed using a

process simulator such as
Aspen Plus, Prosim,
Hysys Unisim,
Simsci Pro/II, SuperPro Designer,
CHEMCAD, HSC Chemistry,
Design II, SolidSim,
 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization
Structure of Process Simulators
• The user manipulates the
program through a GUI that is set
up to look similar to a PFD
Equipment • The executive program
sub-routines determines the calculation
sequence and calls the other
Thermodynamics subroutines
sub-routines

Executive Program
Graphical User
Convergence & Interface (GUI)
optimization
sub-routines

Physical
property data

Cost data
 Example: UniSim Simulation of GE
LM6000 Engine

• Features that will be described are common to most other simulators

Using the GUI: Basis Environment

Click here
 Basis Environment

Enter Enter
components reactions

Select
property
package

Specify
stoichiometry
Basis Environment

Enter
reactions

Specify conversion
Using the GUI: Object Palette

Click here
 Object Palette

User can
Unit select
operations operations
from the
palette and
General
drag and
reactors
drop to the
Separator PFD
models

Adjust, Set,
Recycle
Spreadsheet

Dynamics functions
Using the GUI: Workbook View

Click here
Brings up all the basic
stream data such as
temperature, pressure,
flow rates, etc. in one
screen
Windows Can Be Configured to Show
PFD & Workbook
Editing the Flowsheet in the GUI

Right click on any vessel or stream

icon and you get a menu that allows
you to select from similar icons,
hide the stream or operation, rotate
it, rename it and generally tidy up
the drawing to look more like a
proper PFD
 Sub-Flowsheets

You can define a sub-flowsheet

and use it as a way of grouping
several operations away from
the main flowsheet. This is
particularly useful when you
need several unit operations to
model a single piece of process
equipment.

Sub-flowsheet
 Generating Mass & Energy Balance
Reports
Report manager is on the Tools menu

Define a report Select all streams,

conditions and
composition only

© 2012 G.P. Towler / UOP. For

 UniSim Design Stream Report

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 Entering Components: Pure Components

• Pure components
• Component library has thousands of pure components
• Mostly organic compounds, but some inorganic compounds

• Rules for selecting pure components

• Always include any compound that has a specified limit in the product
• Always include any compound that has a specified limit in any process feed
• Always include anything formed in side reactions or consecutive reactions
• Always include anything with significant HS&E concerns
• Usually include anything that is present at >2% (by mole or mass)
• Usually do not include isomers unless required by the process
• Usually try to have < 40 pure components

• What is the basis for these rules?

© 2012 G.P. Towler / UOP. For

 Pseudocomponents
Crude Oil Boiling Curve
100
Volume % distilled

50

0
50 1050
Temperature (F)

• Petroleum fractions can contain ~ 104 to 106

components, many isomers, many compounds that
cannot be isolated and identified
• Instead, use a pseudocomponent that represents all the
compounds that boil in a given temperature range

© 2012 G.P. Towler / UOP. For

 Pseudocomponents
Crude Oil Boiling Curve
100
Volume % distilled

50

0
50 1050
Temperature (F)

• Example: this pseudocomponent represents all

compounds that boil between 300F and 350F, making up
roughly 8 vol% of the feed

• Simulators have default pseudocomponents, but user may

need to add more around critical cut points
© 2012 G.P. Towler / UOP. For
 Solids and Salts

• Solids
• Some simulators recognize solid phase pure components when they are
formed
• Phase equilibrium with solid phase is often not well predicted: check the
model carefully against the literature
• Solid phases of mixed composition usually have to be defined as user
components (e.g.: cells, catalysts, coal, paper fibers, etc.)
• Some of the simulation programs have good models for solid handling
operations, including modeling the effect of particle size distribution

• Salts
• Ionic compounds in the presence of water must be treated as electrolytes
and require special phase equilibrium models

© 2012 G.P. Towler / UOP. For

 User Components

• Users occasionally need to add components that

are not included in the component library

• Examples:
• Complex molecules for pharmaceutical APIs
• Specialty chemicals
• Proprietary compounds
• Advanced solvents
• Electrolytes

© 2012 G.P. Towler / UOP. For

 Defining User Components
In the Basis environment, select
Hypo Components

Create Hypo
Component

Enter or estimate
properties

© 2012 G.P. Towler / UOP. For

 Defining User Components Using
UNIFAC Groups

Select UNIFAC groups

to build up the molecular
structure. The program
will then estimate
properties using group
contribution methods

© 2012 G.P. Towler / UOP. For

 Physical Property Models
• All the simulation programs have a range of physical
property models

• Model selection depends on the system chemistry – see

Chapter 4

• Be careful: if the physical property database does not have

the model parameters then they may be estimated using
methods such as UNIFAC, but estimated parameters should
be confirmed experimentally

• Models are often inaccurate when predicting LLE, SLE, SSE

• When user components are present, models will be near

useless unless some experimental data is fitted
© 2012 G.P. Towler / UOP. For
 Phase Equilibrium Model Selection
• Chapter 4 has a chart to help with model selection:
N
Y
Use G-S T < 250 K Start

Y
H2 Y N Polar or Y Y
Use P-R Hydrocarbon Use sour
present Hydrogen Sour Water
or R-K-S C5 or lighter water system
bonding
N N
N
Y Y H2 Y
Use B-W-R Use
T < 250 K Use G-S present Electrolytes
or L-K-P electrolyte
N N
N
Y Y N N γi
Use G-S P < 4 bar
P < 200 bar 0<T<750K experimental
or P-R T < 150ºC
data
N
N Y Y
Use UNIFAC to
Y estimate Two N Use Wilson, NRTL
Use R-K-S P < 350 bar Liq phases
interaction or UNIQUAC
parameters
N Y
Need more Select model that
Use NRTL
experimental gives best fit to
or UNIQUAC
data data

© 2007 G.P. Towler / UOP. For

 Physical Property Example
(Based on a real classroom incident)

I couldn’t get that ethanol

water distillation to meet
specifications using the
Wilson equation, but it
worked just fine when I
switched it to ideal
solution!

• Why?

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 Reactor Models
• CSTR, PFR
– OK if you know the kinetics and don’t have many side reactions or contaminants
– Can be combined to model real types of mixing

• Gibbs reactor
– Brings all species present to equilibrium at specified temperature or duty
– Be very careful to define all possible species if this is what you want

• Equilibrium reactor
– Calculates equilibrium only for defined reactions
– More useful than Gibbs, as all species seldom reach equilibrium

• Conversion reactor
– Solves for defined reactions in sequence to specified conversion function

• Yield reactor
– Allows user to specify any kind of yield pattern
– Allows reactions of pseudocomponents, solids, changes in particle size
distribution, etc.

• Real reactors can often be built from a combination of model reactors, e.g.
conversion then equilibrium

© 2012 G.P. Towler / UOP. For

 Example: Steam Methane Reforming

Furnace Shift Compression PSA

Reactor Reactor(s)
H2
Steam CO2

Methane

Fuel

CO2 Removal

© 2012 G.P. Towler / UOP. For

 Steam Methane Reforming Chemistry
• Methane reforming:
CH4 + H2O → CO + 3 H2
• Conversion of methane is typically about 95 to 98%
• Strongly endothermic
• Conversion increases with temperature, steam to methane ratio

• Partial oxidation:
CH4 + 0.5 O2 → CO + 2 H2
• Strongly exothermic
• Reduces hydrogen yield and requires expensive oxygen feed

• Water gas shift reaction

CO + H2O → CO2 + H2
• Equilibriates rapidly at temperatures >450 C
• Weakly exothermic
• Equilibrium favors hydrogen at low temperature
© 2012 G.P. Towler / UOP. For educational use in conjunction with
 Autothermal Reforming Process

• Feed methane, steam and oxygen to reactor

• Partial oxidation reaction provides heat to drive

conversion of steam reforming reaction

• Reduces cost of reforming furnace

© 2012 G.P. Towler / UOP. For

 AspenPlus Simulation of Autothermal
Methane Reforming Process

RGibbs

REquil

© 2012 G.P. Towler / UOP. For

 Autothermal Reforming Reactor Model
Results

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 Distillation Models
• Shortcut columns
• Assume constant relative volatility
• Useful for setting up problems, getting initial estimates of minimum reflux and number of
trays and checking feasibility of specs
• Not good for non-ideal mixtures
• Use to initialize complex columns

• Rigorous Columns
• Solve stage-to-stage
• Allow column sizing
• Can be used for absorbers, strippers, distillation, extraction, etc.
• Allow intermediate condensers, reboilers, side streams, side strippers, etc.

• Prebuilt complex columns

• For Petroleum fractionation
• Can be customized to different configurations

© 2012 G.P. Towler / UOP. For

 Distillation Example
(Example 4.6)

• Separate 225 metric tons per hour of an equimolar

mixture of benzene, toluene, ethylbenzene (EB),
orthoxylene (OX) and paraxylene (PX)

• Feed is a saturated liquid at 330 kPa

• Toluene recovery in distillate should be > 99%

• EB recovery in bottoms should be > 99%

© 2012 G.P. Towler / UOP. For

 UniSim Shortcut Model

© 2012 G.P. Towler / UOP. For

 Shortcut Column Specifications
Note:
Toluene mole
fraction in
bottoms = 1/300
= 0.0033
Ethylbenzene
mole fraction in
distillate = 1/200
= 0.005

External reflux ratio = 1.15  minimum reflux

(as an initial estimate)
© 2012 G.P. Towler / UOP. For
 Shortcut Column Results

© 2012 G.P. Towler / UOP. For

 UniSim Rigorous Model

© 2012 G.P. Towler / UOP. For

 Rigorous Column Specifications

From shortcut model

Component
recovery can
be specified

With good estimate of reflux ratio and number of trays, convergence is fast

© 2012 G.P. Towler / UOP. For

 Generating Column Profiles
It is often useful to plot column composition profiles to see whether the
column is efficient

© 2012 G.P. Towler / UOP. For

 Column Composition Profiles

© 2012 G.P. Towler / UOP. For

 Examples of Bad Profiles

Feed tray too high Feed tray too low

© 2012 G.P. Towler / UOP. For

 Examples of Bad Profiles

Toluene in bottoms

Reflux too low Reflux too high

(toluene recovery 72%) (toluene recovery 100%)

© 2012 G.P. Towler / UOP. For

 Examples of Bad Profiles

Too few trays: toluene recovery = 24.5%

© 2012 G.P. Towler / UOP. For

 Column Sizing in UniSim
• Tray sizing is
under
tools/utilities
• Default options
(shown) may
need changing
• Column must
be converged
with the utility
enabled

© 2012 G.P. Towler / UOP. For

 Column Sizing Results

© 2012 G.P. Towler / UOP. For

 Common Causes of Column
Convergence Problems
• Infeasible specifications
• Make sure specs on distillate or bottoms purity can be achieved (see Section 17.6.2)
• Make sure that specifications can mass balance with two products

• Poor initialization
• Use shortcut column to confirm R > Rmin, N > Nmin
• Remember stage efficiency is typically 0.7 or less
• Remember to allow for some pressure drop across the trays

• Poor initial estimates

• Most simulation programs default to the Inside-Out algorithm, which is very fast
when given good initial estimates. Use simple specs (e.g. distillate flow rate and
reflux ratio) to converge an initial simulation, upload the column temperature profile
from this as initial estimates and then change to the real specs and the column
should converge quickly.

© 2007 G.P. Towler / UOP. For

 Complex Columns: AspenPlus PetroFrac
Model of Crude Distillation

© 2012 G.P. Towler / UOP. For

 Other Separation Models

• Some simulation programs include models for

other separations such as extraction,
crystallization, solids separations, etc.

• All simulators have a “Component Splitter”

model
– Allows user to specify recovery of each component
– Can be used to model any kind of separation process

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 User Models

• User may need to add custom models to the

simulation
– Detailed reactor models
– Novel unit operations

• Most simulators support two ways of doing this:

– Spreadsheet tool
– Custom model operation

© 2012 G.P. Towler / UOP. For

 UniSim Spreadsheet
• The UniSim
spreadsheet
can be used
to build
simple user
models of
operations
that are not
on the palette
• Allows import
and export
from cells to
streams
• Functionality
is basic
• AspenPlus
has full MS
Excel
© 2012 G.P. Towler / UOP. For
 UniSim User Unit Operation
Define
connections
to PFD
Select from
palette

Enter code

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 Processes With Recycle
Feed B 1
3

Feed A 2
4
Recycle
of B

Reactor 6

Lights
5

7 8
Product

• How do we break the recycle loop to solve in

sequential mode?

© 2012 G.P. Towler / UOP. For

 Possible Tear Strategy
Iterate to convergence

Estimate Update
Feed B 1

Feed A 2
4
3a 3b

Recycle
of B

Reactor 6

Lights
5

7 8
Product

© 2012 G.P. Towler / UOP. For

 Tearing at the Reactor Outlet

Feed B 1
3

Feed A 2
4
Recycle
of B

Reactor 6

Lights
5a 5b

7 8
Product

• Which tear point is likely to converge better?

© 2012 G.P. Towler / UOP. For

 Convergence Problems
• Results that are unconverged or “converged with
errors” cannot be used for design

• If convergence is slow then:

– Check specifications are feasible
• Use hand calculations or simplified models
– Try increasing number of iterations
– Try a different algorithm
• Default method is usually Bounded Wegstein – can change bounds on
acceleration parameter – see Ch4
• Try Newton method if there are many recycles or specifications to meet
– Try to find a better initial estimate
• Use hand calculations or a simplified model to initialize the problem
– Try to find a better tear stream
– Creep up on the solution
© 2012 G.P. Towler / UOP. For
 Model Simplification Techniques
• Complex models with many rigorous columns and
recycles can be difficult to converge

• A simplified model can be used to initialize tear streams

in the complex model

• Models can be simplified by:

– Using fewer components
– Using simpler unit operations (e.g. replace columns with
separators)
– Eliminating complex user models (replace reactor models with
Yield or Conversion reactor)
– Reducing the number of specifications (allow some variables to
remain not quite converged)

© 2012 G.P. Towler / UOP. For

 Gas Recycle

Make-up
gas Purge

Feed
Reactor
Product

• Don’t forget the purge stream

• No purge, no converge!

© 2012 G.P. Towler / UOP. For

 Process Simulation

• Structure of process simulators

• Components and physical property models

• Modeling reactors

• Modeling separations

• User models

• Recycles & convergence

• Optimization

© 2012 G.P. Towler / UOP. For

 Setting Constraints Using Controllers

An “Adjust” controller can be used to

control the air flow to give a target
turbine inlet temperature

© 2012 G.P. Towler / UOP. For

 “Adjust” Specifications

© 2012 G.P. Towler / UOP. For

 “Adjust” Solving Parameters
The
parameters
tab can be
used to set
bounds to
give the
desired
solution

© 2012 G.P. Towler / UOP. For

 Flowsheet Optimization

• Most of the simulators allow optimization inside

the program

• AspenPlus manual recommends:

• 1. Converge the flowsheet first
• 2. Carry out a sensitivity analysis and only optimize the variables that have
high impact on the objective function
• 3. During the sensitivity analysis, see if the optimum is broad or sharp

© 2012 G.P. Towler / UOP. For

 Tips for Process Simulation
• For a good (i.e. useful) process simulation, you must
have:
– Good component properties
– A good phase equilibrium model
– Flowsheet design that respects the 2nd law of thermodynamics

• It is not essential to have

– Reaction kinetics
– Detailed models of every unit operation

• Benchmark the simulation against lab, pilot plant or

operating plant data whenever possible to increase your
confidence that what you see in the virtual world agrees
with reality

© 2012 G.P. Towler / UOP. For

 Process Simulation use CHE
courses

Kevın D. Dahm, Robert P. Hesketh, Marıano J. Savelskı, (2002) IS PROCESS SIMULATION

USED EFFECTIVELY IN CHE COURSES? Chemical Engineering Education.
Uzungöl – Trabzon -Türkiye