Journal Pre-proof

Batch distillation for separating the acetone and n-heptane binary azeotrope mixture:
Optimization and simulation

Pravin Kale, Siddhesh Pujari, J.G. Gujar, Renuka Sontakke, Ejaz I. Haddadi, Shriram
Sonawane

PII: S0019-4522(22)00457-5
DOI: https://doi.org/10.1016/j.jics.2022.100795
Reference: JICS 100795

To appear in: Journal of the Indian Chemical Society

Received Date: 2 August 2022

Revised Date: 19 September 2022
Accepted Date: 4 November 2022

Please cite this article as: P. Kale, S. Pujari, J.G. Gujar, R. Sontakke, E.I. Haddadi, S. Sonawane,
Batch distillation for separating the acetone and n-heptane binary azeotrope mixture: Optimization
and simulation, Journal of the Indian Chemical Society (2022), doi: https://doi.org/10.1016/
j.jics.2022.100795.

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© 2022 Indian Chemical Society. Published by Elsevier B.V. All rights reserved.
 Batch Distillation for Separating the Acetone and n-Heptane
Binary Azeotrope Mixture: Optimization and Simulation
Pravin Kalea, Siddhesh Pujaria, J.G.Gujara*, Renuka Sontakkeb, Ejaz I. Haddadib, Shriram Sonawanec
a
Department of Chemical Engineering, Sinhgad College of Engineering, Vadgaon,
Pune 411041, India.
b
Equinox Software and Services Pvt. Ltd. Pune, MS, 411009, India.
*Corresponding Author: jggujar.scoe@sinhgad.edu.
c
Visvesvaraya National Institute of Technology, Nagpur, MS, 440010, India.

ABSTRACT

A batch distillation column is one of several approaches that have been developed to improve

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the distillation process's performance. Batch and specialty chemical industries require quick
and reliable process simulations to predict the extent of separation of mixtures such as volatile

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natural compounds. Acetone and n-Heptane found in wastewater are usually associated with
solvents from the pharmaceutical industry. At 329.11 K, acetone and n-Heptane easily
re
combine to form an azeotropic mixture. The different distillation and separation techniques
lP

were used to separate the azeotropic mixture which requires several plates and columns. In the
current work, batch distillation was used to study the separation of the azeotropic mixture
na

(Acetone and n-Heptane).

It was observed that the desired separation was not possible for the Acetone and n-Heptane
ur

system. To overcome this, a third component such as Butyl propionate or Benzene is added to
Jo

the mixture of Acetone and n-Heptane system. This system was simulated using Equinox
Software and Services Pvt. Ltd. licensed Multi-Component Batch Distillation Software
(MBDSTM).
Different thermodynamic models have been studied for the azeotropic mixtures, such as NRTL,
UNIFAC I, UNIFAC II, and UNIFAC III. The batch distillation system for separating the
Acetone and n-Heptane was optimized. Various operating factors such as the number of plates,
reflux ratio, batch times, and distillate rates were investigated. Based on simulation studies, the
optimal parameters were determined to be a reflux ratio of 2.2, 19 number of plates, and a total
time of 1 hour to separate > 99 wt. % Acetone purity from the azeotropic mixture.

Keywords: batch distillation, azeotropic mixture, entrainer, MBDSTM thermodynamic

models, purity
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 Batch Distillation for Separating the Acetone and n-Heptane Binary Azeotrope Mixture:
Optimization and Simulation
Pravin Kalea, Siddhesh Pujaria, J.G.Gujara*, Renuka Sontakkeb, Ejaz I. Haddadib, Shriram
Sonawanec
a
Department of Chemical Engineering, Sinhgad College of Engineering, Vadgaon,
Pune 411041, India.
b
Equinox Software and Services Pvt. Ltd. Pune, MS, 411009, India.
c
Visvesvaraya National Institute of Technology, Nagpur, MS, 440010, India.
*Corresponding Author: jggujar.scoe@sinhgad.edu.

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ABSTRACT

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A batch distillation column is one of several approaches that have been developed to improve

r
the distillation process's performance. Batch and specialty chemical industries require quick
-p
and reliable process simulations to predict the extent of separation of mixtures such as volatile
re
natural compounds. Acetone and n-Heptane found in wastewater are usually associated with
solvents from the pharmaceutical industry. At 329.11 K, acetone and n-Heptane easily
lP

combine to form an azeotropic mixture. The different distillation and separation techniques
were used to separate the azeotropic mixture which requires several plates and columns. In the
na

current work, batch distillation was used to study the separation of the azeotropic mixture
ur

(Acetone and n-Heptane).

It was observed that the desired separation was not possible for the Acetone and n-Heptane
Jo

system. To overcome this, a third component such as Butyl propionate or Benzene is added to
the mixture of Acetone and n-Heptane system. This system was simulated using Equinox
Software and Services Pvt. Ltd. licensed Multi-Component Batch Distillation Software
(MBDSTM).
Different thermodynamic models have been studied for the azeotropic mixtures, such as NRTL,
UNIFAC I, UNIFAC II, and UNIFAC III. The batch distillation system for separating the
Acetone and n-Heptane was optimized. Various operating factors such as the number of plates,
reflux ratio, batch times, and distillate rates were investigated. Based on simulation studies, the
optimal parameters were determined to be a reflux ratio of 2.2, 19 number of plates, and a total
time of 1 hour to separate > 99 wt. % Acetone purity from the azeotropic mixture.

Keywords: batch distillation, azeotropic mixture, entrainer, MBDSTM thermodynamic

models, purity

1
Introduction
A batch distillation is widely used in the fine chemical, specialty polymer, biochemical,
pharmaceutical, and food industries. A single column is required for multi-component
separation in batch distillation. However, extractive distillation systems may require multiple
columns. As a result, a single column for batch distillation can quickly handle different feed
compositions, different amounts of components, and different separation difficulties, providing
great process flexibility [1].
Due to its functional flexibility, batch distillation is an important technology in the
pharmaceutical and specialty chemical sectors. Acetone (ACT) and n-heptane (HEP) are the
main compounds used as solvents for organic synthesis in the pharmaceutical industry [2]. In

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one trial, Zhang et al. [3] used extractive distillation to separate the binary azeotropic

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combination of acetone and n-heptane. As medium and high boiling point entrainer, 1-

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chlorobutane (1-CB) and butyl propionate (BP) were used. Due to increasing economic
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incentives and environmental regulatory constraints, several batch distillation processes may
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be required to separate a binary mixture. Separating the system from the azeotrope, on the other
hand, is difficult and time-consuming. This means that distillation separation beyond
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azeotropic composition cannot be achieved with ease, regardless of the use of the number of
plates and the reflux ratio. Several studies have been conducted to overcome the difficulties in
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the conceptual and design phases of azeotropic batch distillation. However, they limited the
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entrainer providing the azeotropic binary mixture to a homogeneous mixture, which severely
limits the flexibility and number of process options available. Heterogeneous batch distillation
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was a batch system treatment that involved adding a third ingredient to a ternary system and
causing a liquid-liquid phase between the binary mix components in several configurations
(Figure 1). It is required to widen possibilities and enable azeotropic separations, which are
difficult to do with homogeneous systems. The first step is to modify all the existing designs
and formalize approaches for heterogeneous constant distillation. Researchers demonstrated
that similar to homogeneous systems, the construction of batch distillation procedures for
separating non-ideal mixtures using a heterogeneous entrainer includes examining a residue
contour map [4-6].

2
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Figure 1. A residue curve map was used to create univolatility line for the ACT/ HEP/BP
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system with the help of UNIQUAC thermodynamic model at 101.325 kPa. [7]
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Residue curve maps were quite useful when it comes to the design and assessment of separation
methods, particularly purification procedures. Figure 1 shows the appropriate configuration for
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extractive distillation using a residue curve map and a univolatility collection. In batch
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distillation, introducing a solvent effective in significantly changing the mixture's relative

volatility is essential. Based on the solvent screening guidelines, BP was selected as the most
suitable solvent to separate the azeotrope combination under investigation. Because of its
solvent's low vapor pressure, perfect mixing efficiency, and tolerable odour, it has been taken
into consideration [8,9,10].

The non-volatile curve intersection point with the ACT/BP binary side can be used for solvent
capacity. Acetone boiling point can be utilized to assess the entrainers capability [11]. The
efficiency was assessed using ternary stage representation. This can be integrated along with
consecutive iterative optimization sequences as well as multi-objective optimization formula
[12]. The presence of an entrainer ensures that solvent usage is reduced, separation will be
more effective, and energy costs will be reduced [13].

3
According to RCM curve determination, the residue curve map with an univolatility line has
the optimal method for batch distillation, showing that BP can perform as a solvent for the
ACT/HEP separation. To analyze the solvent's volatility, one can use the intersection of the
univolatility curve with the binary side of ACT/BP. The solvent's ability can be evaluated at
the point where the univolatility curve intersects with the binary side of ACT/BP. Low solvent
use and improved separation efficiency are indicated by an intersection of its ACT [7,14].
The concept of thermodynamics, as well as molecular properties, were used to examine the
separation technique and find the best entrainers. Extractive dividing-wall columns, as well as
pervaporation (PV) technology, were also used to lower the amount of energy used in the
heating process. In the separation of azeotropes, it was observed that the PV-extractive

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distillation technique had significant advantages over the basic procedure [15].

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Bernot et. al. [16] addressed the selection of an appropriate entrainer for homogeneous batch

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distillation. They have recently designed an extensive collection of requirements for choosing
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a suitable entrainer to separate minimal and even optimal temperature level azeotropic binary
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system and close boiling mixture with homogeneous batch purification, as their conditions do
not cover all possible scenarios [17, 18]. Bernot [19] and Dussel [20] were the first to solve
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this challenge for homogeneous batch azeotropic distillation. They have no specific entrainer
selection requirements were given for heterogeneous batch distillation. Heterogeneous batch
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distillation is composed of an element that causes a liquid-liquid separation in various

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configurations. Recent studies have provided a comprehensive set of guidelines for selecting
homogeneous and heterogeneous entrainers to separate the minimal or maximum optimum
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temperature level of azeotropic binary mixtures. Based on the investigation of ternary residue
curve diagrams (Fig.1) under the assumptions of a significantly larger quantity of an actual
number of trays and reflux ratio, relative volatility components were also reduced [21].
The chemical industry has critical and difficult challenges related to the separation of binary
azeotropes with low cost and low energy consumption [22]. This type of mixture, which is
characterized by it being at the end of the low-pressure column and at the top of the high-
pressure column, may be easily distinguished using an unconventional pressure-swing
distillation configuration. This configuration includes vapor recompression and an inside heat-
integrated purification column, in accordance with this important technology for increasing
power efficiency [23].
As the trend of manufacturing small-volume, high-value chemicals continue, batch handling is
becoming increasingly important in many chemical industries. Batch distillation offers the
benefit of producing a wide range of products using a single column. When compared to

4
continuous distillation, batch distillation consumes more energy. It provides more flexibility
while requiring fewer resources. A single column may also handle extensive configurations,
components, and separation problems. Batch distillation is typically preferred for this product
because energy costs are not as significant in small-volume, higher market value products [24].
In the chemical and petrochemical industries, the use of computer models for process design is
an established best practice for process development and optimization. The batch distillation
system of Acetone and n-Heptane separation was studied and optimized.
In this work, MBDSTM software was used to carry out the simulation procedure. It has a
graphical user interface (GUI), advanced thermodynamics calculations, and theoretical
component production capabilities. MBDSTM is capable of simulating steady-state, vapor-

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liquid, and vapor-liquid-liquid thermodynamic designs. This research looks at azeotropic

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systems and the most effective entrainer. In this study, modeling approaches and simulation on

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MBDSTM to examine the batch distillation purity of an azeotropic combination were studied.
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It also includes the complete examination of a binary azeotropic mixture to enhance purity by
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using an entrainer. MBDSTM provide a quick and efficient method to conceptualize, evaluate,
screen, and optimize the separation problem. The purpose of this work was to compare
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extractive and batch distillation techniques. In this comparison, we observed that

batch distillation needs lesser plates and a lower reflux ratio. This research presents a
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breakthrough in the use of simulation for evaluating industrial separation problems.

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1.1. Entrainer
Distillation is one of the most widely used methods for separating fluid mixtures and is based
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on differences in relative volatility of the constituent components [25, 26]. It is, however,
impossible to separate azeotropic combinations and even close-boiling systems in a single
continuous distillation column [27]. Various components (entrainer, solvent, and even a mass
separating agent) were utilized to adjust the relative volatility of the components to be separated
in such scenarios [28, 29]. Entrainer is explicitly chosen to aid separation by making the most
of non-ideal movements. Liquid-liquid separation, azeotropic distillation (AD), and extractive
distillation (ED) are separation processes that use entrainers. Azeotropic distillation separates
azeotropes, forming various compounds, and uses the existing one to achieve a chosen
separation [30, 31].
An azeotropic ternary representation may undoubtedly be used to screen distillation limits and
purification zones. As a result, separating a binary mixture may need multiple batch distillation
processes and may even be impracticable. One way to avoid an azeotrope was to separate by
using an entrainer that interacts with binary components. The selection of a suitable entrainer

5
was critical since it significantly influences the duration of the treatment and its environmental
impact. It describes the order of batch distillation operations that allows for separating the
initial components and the desired purity.
The fundamental advantage of using entrainer is its capacity to separate mixtures that cannot
be separated cost-effectively by conventional distillation (e.g., Acetone and n-Heptane system
with azeotropes), thereby increasing the costs. Table 1 describes azeotropic pair of components
with an entrainer based on boiling point.

Table 1: Azeotropic pair of components with entrainer

Component Pure compound Azeotropic Entrainer References

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boiling point (K) temperature
(K)

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Ethanol 351.3 -p
351.15 Benzene, ethylene glycol [32]
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Water 373.45 glycerol
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Tetrahydrofuran 338.95 337.05 Ethylene glycol, glycerol [33]

Water 373.45 Dimethyl sulfoxide
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Isopropyl alcohol 355.65 353.45 Dimethyl sulfoxide [34]

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Water 373.45
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Acetonitrile 354.55 349.75 Benzene Ammonium- [35]

Water 373.45 based deep eutectic
solvent
Tert-butanol 355.15 352.55 Glycerol,1-Butyl-3- [36]
Water 373.45 methylimidazolium
thiocyanide
[C4MIM][SCN], and 1-
pentyl-3-
methylimidazolium
thiocyanide
[C5MIM][SCN].

6
Acetone 329.15 328.15 Dimethyl sulfoxide [37]
Methanol 337.35

Toluene 383.25 336.35 DMF Ethylbenzene [38]

Methanol 337.35 Chlorobenzene Aniline
Acetone 329.15 329.05 Butyl propionate [7]
n-Heptane 371.55 Benzene

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Methodology

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Batch distillation of an azeotropic mixture is a sophisticated dynamic process (the holdup and
composition of the result vary over time during operation), and the complexity of batch

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distillation increases with increasing design precision, numerous components, and a various
number of trays. Analyzing and optimizing several variables simultaneously requires the use
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of modeling and simulation technology.
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1. Conceptual/initial design: As indicated in the fresh feed flowrate and composition

were taken from the work of Maripuri et al. [39] for the purpose of accurate
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comparison, which contains 100 Kg/ hr of Acetone (50 wt.%), n-Heptane (10 wt.%),
and Butyl propionate (10 wt.%). As for the design variables, our literature review
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revealed that the common design variables include the entrainer to number of Plates,
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fresh feed, entrainer feed, and Reflux Ratio. During the conceptual design, these design
variables are varied until all the product purities can be met. In all cases, the pressure
of all the columns is set at atmospheric pressure (i.e. 1 atm) for the sake of easier
operation[7,14, 40].
2. Solvent selection: Based on the solvent screening guidelines, BP was selected as the
most suitable solvent to separate the azeotrope combination under investigation.
Because of its solvent's low vapor pressure, perfect mixing efficiency, and tolerable
odour, it has been taken into consideration.[8,9,10]
3. Process optimization: Literature reveals many separations technique such as
continuous distillation, binary distillation, extraction distillation etc. But in this, all
technique required different parameters like some required more no.of plate, more
reflux etc. that’s why recently innovative technique batch distillation is studied for
azeotropic mixture separation. My most important advantage is to reduce capital costs

7
 in industry and find out good Purity. Another important factor justifying the use of
batch distillation is the ability to achieve good product integrity; each batch of product
may be properly defined in terms of feeds utilized and processing conditions. This is
important in industries such as food and medicine. The purpose of this work was to
compare extractive and batch distillation techniques. In this comparison, we observed
that batch distillation needs lesser plates, a lower reflux ratio, and many more
parameters to separate this mixture than extractive distillation. Finding the optimum
value is referred to as solving a parameter optimization problem or objective parameter.
The paper's overall purpose is to provide a particular solution with a good or best result,
considering the time and resources available. The main objectives of this project are to

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use the software tool MBDSTM to simulate the effects of an entrainer to find the

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optimum separation parameters in terms of reflux ratio (energy requirement), number

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of stages, and product purities of 99 wt.% Acetone.
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4. Process evaluation: The purpose of this work was to compare extractive and batch
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distillation techniques. In this comparison, we observed that batch distillation needs la
esser number of plates and a lower reflux ratio to separate the mixture compaired to
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extractive distillation.
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Table 2 shows extractive column design parameters for Acetone and n-Heptane which were
used as a reference in the present work. A solvent that can significantly alter the relative
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volatility of the binary compositions is necessary for batch distillation. The first stage in batch
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purification is to select various solvents. Based on solvent testing standards [8, 9], the boiling
points of all likely solvents were chosen to isolate the azeotrope combination in this
investigation. Figure 2 shows the flow diagram of the batch distillation process for ACT/HEP
separation.
Table 2: Extractive column design parameters for Acetone and n-Heptane system

Sr. No. Parameters Condition

1 Number of Plates 26
2 Azeotropic Temperature 329.11 K
3 Reflux ratio 2

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 Condenser

Reflux Distillate

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Reboiler
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Figure 2: Process flow diagram of the Batch distillation process for ACT/HEP Sepration
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Results and Discussion

This work includes the results of the simulation models developed for batch distillation,
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consisting of liquid composition profile, purity, number of plates, reflux ratio, thermo-package,
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temperature profile, and total condenser duty to the still from the condenser at the end of batch
time.
The effects of various process variables on the performance of binary and multi-component
batch distillation processes have been studied. All the results have been taken from the
simulation developed using MBDSTM. The total temperature and the liquid composition
profiles of various methods and variables have been presented.
2.1. Effect of process variables on the performance of an azeotropic component of
batch distillation
The effect of various operating parameters can be predicted from the simulation of batch
distillation. The model can predict the composition, temperature, the number of plates, reflux
ratio, and batch time. To test the validity of the simulation findings, the initial conditions
utilized in this simulation were the same as those used in the problem statement for the supplied
azeotropic combination Acetone-n-Heptane and Butyl propionate. The effect of each process

9
variable was studied as a function of another specified variable; for example, when changing
the batch time, reflux ratio, and the number of plates, the distillate rate was kept constant.
2.1.1. Effect of number of plates
The total number of plates shows a significant factor in the design and optimization of
distillation systems. Table 3 to 7 shows Acetone purity (wt. %) based on the number of plates
at a temperature of 329.11 K for various reflux ratio. The result shows that as the distillate rate
increases, the purity of Acetone decreases for the same number of plates. As the number of
plates increased, the purity also increased. An optimum number of plates to achieve high
Acetone purity was found to be in the range of 18 to 19. As a result, this optimum was chosen
to provide the maximum Acetone purity with the lowest energy consumption.

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When there are more than 19 stages, it is evident that the composition of the distillate is not

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considerably affected. The results indicate that the column operating at a reflux rate of 2.2 with

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19 stages provides maximum Acetone purity. Similar results were found in extractive
distillation by Mahsa Kianinia [7].
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Table 3: Acetone Purity (wt. %) based on number of plates for reflux ratio (R) =1 and
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temperature: 329.11 k
Reflux Ratio=1
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Distillate Distillate Distillate Distillate Distillate

Number of
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rate=10 rate=20 rate=30 rate=40 rate=50

plates
kmol/h kmol/h kmol/h kmol/h kmol/h
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5 88.01 87.74 87.45 87.13 86.75

10 90.58 90.44 90.29 90.14 89.98
15 91.62 91.54 91.44 91.34 91.24
18 91.97 91.91 91.82 91.74 91.63
19 92.06 92.01 91.92 91.84 91.74

Table 4: Acetone Purity (wt. %) based on number of plates for reflux ratio (R) =1.3 and
temperature: 329.11 K
Reflux Ratio=1.3
Distillate Distillate Distillate Distillate Distillate
Number of
rate=10 rate=20 rate=30 rate=40 rate=50
Plates
kmol/h kmol/h kmol/h kmol/h kmol/h

10
 5 89.76 89.50 89.22 88.90 88.52
10 93.02 92.86 92.76 92.58 92.40
15 94.40 94.25 94.09 93.97 93.89
18 94.89 94.73 94.55 94.45 94.38
19 95.02 94.85 94.67 94.57 94.49

Table 5: Acetone Purity (wt. %) based on number of plates for reflux ratio (R) =1.6 and
temperature: 329.11 K

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Reflux Ratio=1.6

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Distillate Distillate Distillate Distillate Distillate
Number of
Rate=10 Rate=20 Rate=30 Rate=40 Rate=50

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Plates
kmol/h kmol/h-p kmol/h kmol/h kmol/h
5 91.04 90.78 90.51 90.20 89.81
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10 94.74 94.62 94.49 94.36 94.18
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15 96.30 96.13 96.01 95.93 95.84

18 96.85 96.69 96.58 96.52 96.45
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19 97.00 96.83 96.73 96.67 96.58

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Table 6: Acetone Purity (wt. %) based on number of plates for reflux ratio (R) =2.0 and
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temperature: 329.11 K
Reflux Ratio=2
Distillate Distillate Distillate Distillate Distillate
Number of
Rate=10 Rate=20 Rate=30 Rate=40 Rate=50
Plates
kmol/h kmol/h kmol/h kmol/h kmol/h
5 92.27 92.02 91.76 91.45 91.06
10 96.34 96.23 96.12 95.99 95.81
15 97.94 97.87 97.85 97.80 97.54
18 98.52 98.49 98.48 98.45 98.00
19 98.68 98.66 98.65 98.62 98.05

11
Table 7: Acetone purity (wt. %) based on number of plates for reflux ratio (R) =2.2 and
temperature: 329.11 k
Reflux Ratio=2.2
Distillate Distillate Distillate Distillate Distillate
Number of
Rate=10 Rate=20 Rate=30 Rate=40 Rate=50
Plates
kmol/h kmol/h kmol/h kmol/h kmol/h
5 92.74 92.50 92.24 91.94 91.55
10 96.92 96.82 96.71 96.59 96.41
15 98.50 98.47 98.44 98.39 98.02
18 99.06 99.05 99.03 99.00 98.30

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19 99.20 99.20 99.18 99.15 98.37

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2.1.2 Effect of reflux ratio
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The impact of adjusting the reflux ratio on the separation of Acetone from an azeotropic
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mixture using a batch distillation method was investigated at 329.11 K. As the reflux ratio rises,
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the top product becomes even purer. However, a minimum number of reflux ratio must be
retained to have a cost-effective distillation column. This is because a greater reflux ratio will
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result in a larger reboiler and condenser duty consumption.

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No .of Plates=5 No .of Plates=10

0.98
No .of Plates=15 No .of Plates=18
0.96
Acetone Purity (wt. %)

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No .of Plates=19
0.94
0.92
0.9
0.88
0.86
0.84
0.82
0.8
1 1.3 1.6 2 2.2
Reflux ratio
Figure 3: Acetone Purity (wt. %) Vs Reflux Ratio (Distillate Rate (D) =10 kmol/h;
temperature: 329.11 K).

Figure 3 illustrates that Acetone mass fraction varies with reflux ratio based on the different
number of plates at a constant distillate rate 10 kmol/h.

12
 1
No .of Plates=5 No .of Plates=10
0.98
No .of Plates=15 No .of Plates=18
Acetone Purity (wt. %)

0.96
No .of Plates=19
0.94
0.92
0.9
0.88
0.86
0.84
0.82
0.8
1 1.3 1.6 2 2.2
Reflux Ratio

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Figure 4: Acetone purity (wt. %) Vs Reflux Ratio (Distillate Rate (D) =20 kmol/h;
temperature: 329.11 K).

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Figure 4 illustrates that Acetone mass fraction varies with reflux ratio based on the different
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number of plates at a constant distillate rate of 20 kmol/h. It is seen that the purity of Acetone
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improves at the same reflux ratio as the number of plates increases.

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No .of Plates=5 No .of Plates=10

0.98
No .of Plates=15 No .of Plates=18
Acetone Purity (wt. %)

0.96 No .of Plates=19

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0.94
0.92
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0.9
0.88
0.86
0.84
0.82
0.8
1 1.3 1.6 2 2.2
Reflux ratio

Figure 5: Acetone Purity (wt. %) Vs Reflux Ratio (Distillate Rate (D) =30 kmol/h;
temperature: 329.11 K).
Fig. 5 illustrates that Acetone purity varies with reflux ratio based on the different number of
plates at a constant distillate rate of 30 kmol/h. At the same reflux ratio, the purity of Acetone
increases as the number of plates increases.

13
 1
No .of Plates=5 No .of Plates=10
0.98
No .of Plates=15 No .of Plates=18
Acetone Purity (wt. %)
0.96 No .of Plates=19
0.94
0.92
0.9
0.88
0.86
0.84
0.82
0.8
1 1.3 1.6 2 2.2
Reflux ratio

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Figure 6: Acetone Purity (wt. %) Vs Reflux Ratio (Distillate Rate (D) =40 kmol/h;
temperature: 329.11 K).

r
-p
Figure 6 illustrates that Acetone mass fraction varies with reflux ratio based on the different
number of plates at a constant distillate rate of 40 kmol/h. According to Figure 5, the purity of
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Acetone increases as the number of plates increases while maintaining the same reflux ratio.
lP

1
No .of Plates=5 No .of Plates=10
0.98
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No .of Plates=15 No .of Plates=18

Acetone Purity (wt. %)

0.96
No .of Plates=19
0.94
ur

0.92
0.9
Jo

0.88
0.86
0.84
0.82
0.8
1 1.3 1.6 2 2.2
Reflux ratio
Figure 7: Acetone Purity (wt. %) Vs Reflux Ratio (Distillate Rate (D) =50 kmol/h;
temperature: 329.11 K).
Figure 7 shows how the mass fraction of acetone fluctuates with the reflux ratio depending on
the number of plates used at a constant distillation rate of 50 kmol/h. Figures 3–7 depict the
variance in the number of plates for the same reflux ratio. Acetone purity increased as the reflux
ratio increased. However, the number of plates for the same reflux ratio gradually increased in
purity. Following the further explanation, it is observed that for the initial number of the plate

14
at reflux ratio 1, the Acetone purity was 88 wt. %. As the reflux ratio increases, the Acetone
purity also increases. It also shows that the best Acetone purity was obtained when the reflux
ratio was between 2 and 2.2. At reflux ratios greater than 2.2, the Acetone mass percentage in
the distillate falls. High reflux dilutes the liquid phase, which must be BP-rich. As a result, the
optimal point was chosen to provide the maximum Acetone purity with the least amount of
energy.

2.1.2. Effect of distillate rate

The effect of change on the separation of Acetone from an azeotropic mixture using a batch
distillation process was first considered. For the given system, a simulation was performed at

f
329.11 K.

oo
.

r
1
0.98
0.96
Reflux Ratio=1 -p
Reflux Ratio=1.3 Reflux Ratio=1.6 Reflux Ratio=2 Reflux Ratio=2.2
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Acetone Purity (wt. %)

0.94
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0.92
0.9
0.88
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0.86
0.84
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0.82
0.8
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10 20 30 40 50
Distillate Rate

Figure 8: Acetone Purity (wt. %) Vs Distillate Rate (kmol/h) (Number of Plates=5;

temperature: 329.11 K).

For a high purity column, i.e. one with high reflux, it can be proved that the distillate
composition is sensitive to the distillate flow but insensitive to the reflux rate. Therefore, the
aforesaid control methodology is utilized for a high purity column. It should be noticed that
the reflux rate must be used to maintain effective control over the level in the reflux drum.
Figure 8 illustrates that Acetone mass fraction varies with distillate rate based on different
reflux ratios at a constant number of plates 5.

15
 1
Reflux Ratio=1 Reflux Ratio=1.3 Reflux Ratio=1.6 Reflux Ratio=2 Reflux Ratio=2.2
0.98
0.96
Acetone Purity (wt. %)

0.94
0.92
0.9
0.88
0.86
0.84
0.82
0.8
10 20 30 40 50

f
Distillate Rate

oo
Figure 9: Acetone Purity (wt. %) Vs Distillate Rate (kmol/h) (Number of Plates=10;
temperature: 329.11 K).

r
Figure 9 illustrates that Acetone mass fraction varies with distillate rate based on different -p
reflux ratios at a constant number of plates 10. It has been discovered that when the reflux ratio
re
increases, the purity of Acetone increases at the same distillation rate.
lP

1
Reflux Ratio=1 Reflux Ratio=1.3 Reflux Ratio=1.6 Reflux Ratio=2 Reflux Ratio=2.2
0.98
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0.96
Acetone Purity (wt. %)

0.94
ur

0.92
0.9
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0.88
0.86
0.84
0.82
0.8
10 20 30 40 50
Distillate Rate

Figure 10: Acetone Purity (wt. %) Vs Distillate Rate (kmol/h) (Number of Plates=15;
temperature: 329.11 K).
Figure 10 illustrates that Acetone mass fraction varies with distillate rate based on different
reflux ratios at a constant number of plates 15.

16
 1
Reflux Ratio=1 Reflux Ratio=1.3 Reflux Ratio=1.6 Reflux Ratio=2 Reflux Ratio=2.2
0.98

0.96
Acetone Purity (wt. %)

0.94

0.92

0.9

0.88

0.86

0.84

0.82

0.8

f
10 20 Distillate Rate 30 40 50

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Figure 11: Acetone Purity (wt. %) Vs Distillate Rate (kmol/h) (Number of Plates=18;

r
temperature: 329.11 K).
-p
Figure 11 illustrates that Acetone mass fraction varies with distillate rate based on different
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reflux ratios at a constant number of plates 18. It also shows that as the reflux ratio increases,
so does the purity of Acetone at the same distillation rate.
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1
Reflux Ratio=1 Reflux Ratio=1.3 Reflux Ratio=1.6 Reflux Ratio=2 Reflux Ratio=2.2
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0.98
Acetone Purity (wt. %)

0.96
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Jo

0.94

0.92

0.9

0.88
10 20 Distillate Rate 30 40 50

Figure 12: Acetone Purity (wt. %) Vs Distillate Rate (kmol/h) (Number of Plates=19;
temperature: 329.11 K).

Figure 12 illustrates that Acetone mass fraction varies with distillate rate based on different
reflux ratios at a constant number of plates 19. It can be concluded that as the reflux ratio
increases, the purity of Acetone also increases at the same distillate rate.

17
Figure 8 to 12 represents the contrast of the reflux ratio for the same distillate rate. As the
distillate rate increases, the Acetone purity decreases. However, increasing the reflux ratio for
the same distillate rate gradually resulted in increased purity. It can be concluded that as the
distillate rate increases, the purity decreases. The highest Acetone purity was obtained at a
distillate rate of 30 kmol/h - 40 kmol/h. In addition to condenser duties, the reflux ratio
influences distillate composition. As a result, depending on the number of plates and distillation
rate, the best parameters were chosen to have the highest Acetone purity. The optimization
flow chart is shown in figure 13. The effect of various parameters like number of plates, reflux
ratio, distillate rate were studied in the manuscript. Table 8 shows the optimized operating
parameter of the batch distillation process.

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Start -p
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Input data
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Feed parameter – N, T, Xf
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Initialization semi-rigorous method

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Optimization
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Change this parameter like N v/s D, D v/s R, etc. and check highest
purity

Optimize purity parameter simulation

Check purity

End

Figure 13: Optimization flowchart

18
 Table 8. Optimization Results of the Batch Distillation Process

Parameter Optimum Parameter

Reflux ratio 2 to 2.2
Number of plates 18 to 19
Time 0.5 to 1 h
Distillate rate 20 to 30 kmol/h
Acetone purity 99.182 wt. %
Condenser duty 12.209 KW

Reboiler duty 12.514 KW

f
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Effect of time
The time factor was significant in batch distillation due to its unsteady nature. It is observed

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-p
that the operating time for getting the maximum purity of Acetone was between 0.5 h to 1 h.
As additional time was increased, the distillate purity of Acetone decreased. Baelen et al 2010
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(41) studied the separation of isopropyl alcohol recovered by hetro-azetropic batch distillation.
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They obtained about 99.96 wt. % purity by using hetreazetropic batch distillation by simulation
and about 97.60 wt. % is obtained by experiments.
na
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100
98
Acetone Purity (wt. %)

96 reflux =2 reflux =2.2

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94
92
90
88
86
84
82
80
78
76
0.5
1
1.5
2
Time (h)

Figure 14: Acetone Purity (wt. %) Vs Time (h) (Number of Plates=19; Distillate rate=30
kmol/h; temperature: 329.11 K).

2.2. Computational Procedure

2.2.1. Semi-Rigorous Model
In this paper, an MBDSTM simulation was used to solve the semi-rigorous behavior of an

19
optimal number of plates and reflux ratio. The shortcut column is used to separate multi-
component solvent mixtures. It uses a simplified approach FUG (Fenske-Underwood-
Gilliland) with the Kirkbride equation to determine the optimal feed plate. The semi-rigorous
governing equations can be solved instantaneously, whereas most other known techniques
require repeated calculations to create a relatively accurate and practical design.
This semi-rigorous formulation uses substantially less computer memory than rigorous
techniques. Because the relevant assumption data for the semi-rigorous model is available, the
simulation was performed using the semi-rigorous model. For a column with a low holdup, the
semi- rigorous method is implemented.

f
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100

98

r
Acetone Purity (wt. %)

96

94
-p
re
92

90
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88

86
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84
UNIFAC I NRTL UNIFAC III UNIFAC II
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Thermodynamic Package
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Figure 15: Acetone Purity (wt. %) Vs Thermodynamic model (Number of Plates=19;

Distillate rate=30 kmol/h; temperature: 329.11 K; batch time=1 h, reflux ratio=2.2).

Figure 15 depicts the purity of acetone determined using various models such as NRTL,
UNIFAC I, UNIFAC II, and UNIFAC III. It is observed that the UNIFAC II thermodynamic
model gives maximum Acetone purity (99.18 wt. %) for the simulation of a system separating
Acetone, n-Heptane, and Butyl propionate mixture. Table 9 shows the comparative study of
Acetone purity based on literature (extractive distillation), theoretical calculation, and
simulation of MBDSTM with different entrainers.

20
 f
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Fig. 16: Pseudo-binary Y−X diagram for the Acetone + n Heptane system

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-p
In this study, the UNIFAC II thermodynamic model was used as a suitable fluid package to
simulate batch distillation. The UNIFAC II model predicts pseudo-binary vapor-liquid
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equilibrium data of azeotropic mixtures. This figure demonstrates that the acetone- n Heptane
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system was simulated with UNIFAC-II model and the results were compared (Fig. 16).
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Table 9: Comparison of Azeotropic Mixture Binary Batch Distillation Component Purity

with entrainer.
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Component Boiling Azeotropic Purity

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Mixture Point Temperat (wt.%)

(K) ure (K)
Entrai Boiling Literature Theoretic MBDSTM
ner Point [7] al Simulatio
(K) Calculati n
on
Acetone 329.32 329.11 Butyl 419.15 99.5 97.82 99.18
n-Heptane 371.46 propion
ate
Acetone 329.32 329.11 Benzen 353.25 99.5 97.06 99.28
e
n-Heptane 371.46

21
CONCLUSION

This work reviews recent developments in batch distillation, such as unique column designs
and alternative analysis techniques. A batch distillation system can lead to the most promising
and flexible column arrangement with the most acceptable operating strategy and conditions.
At the outset, entrainer selection criteria and novel techniques for breaking azeotropes with an
entrainer that was partially miscible with one of the binary mixture components were reviewed.
In this study, we simulated and optimized the operating parameters of a batch distillation to
separate an azeotrope of acetone and n-heptane and a combination of butyl propionate.

f
Sensitivity analysis was performed to investigate the influence of different operating

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parameters such as distillation rate, number of trays, reflux rate, and batch distillation time on

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the results.
-p
As the MBDSTM simulation results show, the reflux rate has one of the most significant effects
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on energy consumption and is an important parameter for optimization. The simulated result
shows that a reflux ratio of 2 to 2.2, distillate rate of 20 to 30 kmol/h, number of plates of 18
lP

to 19, and a batch temperature of 329.11 K were found to be optimal parameters for separation
using batch distillation. For azeotropic mixtures, various thermodynamic models, such as
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NRTL, UNIFAC I, UNIFAC II, and UNIFAC III, have been investigated. It is observed that
ur

the UNIFAC II thermodynamic model provides the highest Acetone purity (99.18 wt. %) for
the simulation of a system separating a mixture of Acetone, n-Heptane, and Butyl propionate.
Jo

ACKNOWLEDGMENT
The author would like to thank Equinox Software and Services Pvt. Ltd. Pune, India for
providing the software facility.

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Highlights:
➢ In this work, MBDSTM software was used to carry out the simulation of batch
distillation system.
➢ The effect of several operating parameters such as the number of plates, reflux ratio,
batch times, and distillate rates were investigated and optimized.
➢ Various thermodynamic models have been studied for the azeotropic mixtures, such as
NRTL, UNIFAC I, UNIFAC II, and UNIFAC III.
➢ UNIFAC II thermodynamic model gives maximum Acetone purity (99.18 wt. %) for
the simulation of a system separating Acetone, n-Heptane, and Butyl propionate
azeotropic mixture.

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Declaration of interests

☒ The authors declare that they have no known competing financial interests or personal relationships
that could have appeared to influence the work reported in this paper.

☐The authors declare the following financial interests/personal relationships which may be considered
as potential competing interests:

of
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