CH5091:

Simulation Lab -1

Dr. Sunil Kumar Maity

Department of Chemical Engineering

Indian Institute of Technology Hyderabad
 INTRODUCTION
History
 In 1970s the researchers at Energy Laboratory of MIT developed a prototype for
process simulation. They called it Advanced System for Process Engineering
(ASPEN).
 This software has been commercialized in 1980 by the foundation of a company
named AspenTech. AspenTech is now a publicly traded company.
 Aspen Tech offers a complete integrated solution to chemical process industries.

What Aspen Plus Does?

 Aspen Tech offers a complete integrated solution to chemical process industries.
 This sophisticated software package can be used in almost every aspect of process
engineering from design stage to cost and profitability analysis.
 Aspen can be a very powerful tool for a Chemical Engineer in a variety of fields
including oil and gas production, refining, chemical processing, environmental
studies, and power generation to name a few.
 INTRODUCTION
ASPEN PLUS

cost and
Thermodynamic Flow sheet
Design Simulation profitability
Property simulation
analysis

Equipment Steady

Process Dynamic

 It has a built-in model library for distillation columns, separators, heat exchangers,
reactors, etc. Custom models can extend its model library.
 Process flow sheet can simply be defined as a blue print of a plant or part of it. It
identifies all feed streams, unit operations, streams that inter-connect the unit
operations and finally the product streams. Operating conditions and other technical
details are included depending on the detail level of the flow sheet. The level can
vary from a rough sketch to a very detailed design specification of a complex plant.
 For steady-state operation, any process flow sheet leads to a finite set of algebraic
equations.
 INTRODUCTION
Advantages of using a process flow sheet simulator
The use of a process flow sheet simulator is beneficial in all the three stages of a plant:
research & development, design and production. In research & development they help to
cut down on laboratory experiments and pilot plant runs. In design stage they enable a
speedier development with simpler comparisons of various alternatives. Finally, in the
production stage they can be used for risk-free analysis of various what-if scenarios.

Disadvantages of using a process flow sheet simulator

Manual solution of a problem usually forces someone to think deeper on the problem, find
novel approaches to solve it, and evaluate and re-evaluate the assumptions closer. A drawback
of process flow sheet simulators may be cited as the lack of this detailed interaction with the
problem. This might act as a double edged sword. On one side it hides the complexities of a
problem so you can concentrate on the real issues at hand. On the other side this hiding may
also hide some important understanding of the problem as well.

Relevant softwares
Aspen Plus, ChemCad, and PRO/II
PROPERTY METHODS
III: Activity Coefficient
I: Ideal

II: Equation of State

IV: Special Systems

 PROPERTY METHODS
General Guidelines for Choosing a Property Method
PROPERTY METHODS
PROPERTY METHODS
 PROPERTY METHODS
Guidelines for Choosing a Property Method based on Application
• Oil and gas production
• Refinery
• Gas processing
• Petrochemicals
• Chemicals
• Coal processing
• Power generation
• Synthetic fuel
• Environmental
• Water and steam
• Mineral and metallurgical processes
 PROPERTY METHODS
For Example: Chemicals
 Fluid Phase Equilibrium
Example 1: Estimation of Bubble point and Dew point temperature and composition.
Estimate the bubble point and dew point temperature and composition of 25
mole percent n-pentane, 45 mole percent n-hexane and 30 mole percent n-
heptane mixtute at 1.013 bar.

Example 2: Vapor-Liquid equilibrium with azeotrope.

Benzene and cyclohexane known to form azeotrope at 0.525 mole fraction of
benzene. Generate T-X, P-X and X-Y graph for this system.

Example 3: Calculation of Fluid Phase Equilibrium.

vapor-liquid equilibrium calculation is the heart of distillation column design.
This exercise will provide you the idea about the vapor liquid equilibrium
calculation.
(a) Calculate vapor-liquid equilibrium of ethanol-water system for entire
range of ethanol mole fraction. Also check the effect of pressure on the
azeotrope composition.
(b) Multi- component vapor liquid equilibrium calculations.
 Fluid Phase Equilibrium
Example 4: Calculation of Liquid-Liquid Equilibrium.
Following experimental data are obtained for n-Butanol-Acetic acid-water system. Calculate
Ternary Phase Equilibrium data using aspen plus software using a suitable thermodynamic
method and compare it with experimental data.
Phase-I Phase-II

n-Butanol Acetic acid water n-Butanol Acetic acid water

0.855 0.045 0.1 0.105 0.035 0.86

0.775 0.1 0.125 0.115 0.075 0.81
0.685 0.145 0.17 0.12 0.105 0.775
0.605 0.155 0.24 0.175 0.135 0.69

Home Task 1:
1. Draw the 3D T-P-X and T-P-Y vapor-liquid equilibrium diagrams of hexane and
triethylamine mixtures (T=45-750C; P=0-1.4 bar)
2. It is desired to remove some of the acetone from a mixture that contains 60wt% acetone
and 40wt% water by extraction with methyl-isobutyl ketone (MIK). If 3 kg of MIK are
contacted with 1 kg of acetone water mixture what will be the amount and composition
of the equilibrium phases.
3. Draw P-V-T relationship of CO2 using ASPEN PLUS.
 0.00 1.0

0.8

Ac
0.25

eti
on

ca
cti

cid
fra

0.6

,m
ass
r, m

ass
0.50 Model, UNIF-LL

fra
ate

Exptl.
W

cti
0.4

on
0.75
0.2

1.00 0.0
0.00 0.25 0.50 0.75 1.00
n-Butanol, mass fraction
 Fluid Phase Equilibrium
Example 5: Vapor-Liquid equilibrium for weak electrolyte systems.
Rumpf et al., 1999 measured simultaneous solubility of ammonia and
hydrogen sulfide in water. Correlate these data using suitable
thermodynamic model available in ASPEN Plus.

Property Method
ELECNRTL, PITZER, B-PITZER

References.
Rumpf, B.; Kamps, A´. P.; Sing, R.;
Maurer, G. Simultaneous solubility of
ammonia and hydrogen sulfide in water
at temperatures from 313 K to 393 K.
Fluid Phase Equilibria 1999, 158–160,
923–932.
 Fluid Phase Equilibrium
Home task 2:
1. Correlate Vapor-Liquid equilibrium data of ammonia and hydrogen sulfide in
water (Rumpf et al., 1999 ) using suitable thermodynamic model available in
ASPEN Plus.

2. Correlation of carbon dioxide solubility in aqueous alkanolamine.

Correlate equilibrium solubility of CO2 in aqueous N-methyldiethanolamine
using suitable thermodynamic property methods available in ASPEN PLUS.

References
• Rumpf, B.; Kamps, A´. P.; Sing, R.; Maurer, G. Simultaneous solubility of
ammonia and hydrogen sulfide in water at temperatures from 313 K to 393
K. Fluid Phase Equilibria 1999, 158–160, 923–932.
• Réda Sidi-Boumedine, Sven Horstmann, Kai Fischer, Elise Provost, Walter
Fürst, Jürgen Gmehling, Experimental determination of carbon dioxide
solubility data in aqueous alkanolamine solutions. Fluid Phase Equilibria 218
(2004) 85–94.
Example 6: Physical Properties for a Non-Databank Component
Thiazole (C3H3NS) is not in the Aspen Plus databank.
• Molecular Structure:
H
HC C

N C
H

• Molecular weight: 85
• Normal boiling point: 116.8 °C
• Vapour pressure correlation:
lnpioL = 16.445 - 3281.0/(T+216.255)
pioL in mm Hg, T in 0C for 69 °C < T < 1180C
Estimate the physical properties of non-data bank compound.
 REGRESSION OF PROPERTY DATA

To determine the physical property model parameters using experimental property data.
• Vapor-liquid equilibrium (PXY,TXY, TPXY)
• Liquid-liquid equilibrium (PXX,TXX, TPXX)
• Density
• Heat capacity
• Activity coefficients
Property Method
• UNIQUAC
• NRTL
• WILSON
The binary parameter of UNIQUAC activity coefficient model is expressed by Aspen Plus
using following form of equation.
ln( ij )  Aij  Bij / T  Cij  ln(T )  Dij  T 2  Eij / T 2

For each binary property data, ten parameters to be estimated for combination of ij and ji, for
example, for MA(i)-EG(j) data set, the parameters are Aij, Bij, Cij, Dij, Eij, Aji, Bji, Cji, Dji, and
Eji.

Non-databank compound
• Enter the required parameters on Properties Parameters forms
• Estimate the parameters using the Properties Estimation forms (MW, TC, PC, ZC,
DHVLWT, PLXANT, and CPIG)
Example 7. Regressing Property Data: For an ethanol-ethyl acetate system, the
following vapour liquid equilibrium data are available.

T=400C T=700C
P mm of Hg X-EtOAc Y-EtOAc P mm of Hg X-EtOAc Y-EtOAc
136.6 0.006 0.022 548.6 0.0065 0.0175
150.9 0.044 0.144 559.4 0.018 0.046
163.1 0.084 0.227 633.6 0.131 0.237
183 0.187 0.37 664.6 0.21 0.321
191.9 0.242 0.428 680.4 0.263 0.367
199.7 0.32 0.484 703.8 0.387 0.454
208.3 0.454 0.56 710 0.452 0.493
210.2 0.495 0.574 712.2 0.488 0.517
211.8 0.552 0.607 711.2 0.625 0.597
213.2 0.663 0.664 706.4 0.691 0.641
212.1 0.749 0.716 697.8 0.755 0.681
204.6 0.885 0.829 679.2 0.822 0.747
200.6 0.92 0.871 651.6 0.903 0.839
195.3 0.96 0.928 635.4 0.932 0.888
615.6 0.975 0.948
 Atmospheric data
T, 0C X- Y- T, 0C X- Y-EtOAc T, 0C X- Y-EtOAc T, 0C X- Y-EtOAc
EtOAc EtOAc EtOAc EtOAc EtOAc

78.45 0 0 74.3 0.1688 0.2712 71.85 0.447 0.487 73.7 0.8503 0.7773
77.4 0.0248 0.0577 74.2 0.1741 0.278 71.8 0.4651 0.4934 73.9 0.8634 0.7914
77.2 0.0308 0.0706 74.1 0.1796 0.2836 71.75 0.4755 0.4995 74.1 0.879 0.8074
76.8 0.0468 0.1007 74 0.1992 0.3036 71.7 0.51 0.5109 74.3 0.8916 0.8216
76.6 0.0535 0.1114 73.8 0.2098 0.3143 71.7 0.5669 0.5312 74.7 0.9154 0.8504
76.4 0.0615 0.1245 73.7 0.2188 0.3234 71.75 0.5965 0.5452 75.1 0.9367 0.8798
76.2 0.0691 0.1391 73.3 0.2497 0.3517 71.8 0.6211 0.5652 75.3 0.9445 0.8919
76.1 0.0734 0.1447 73 0.2786 0.3781 71.9 0.6425 0.5831 75.5 0.9526 0.9038
75.9 0.0848 0.1633 72.7 0.3086 0.4002 72 0.6695 0.604 75.7 0.9634 0.9208
75.6 0.1005 0.1868 72.4 0.3377 0.4221 72.1 0.6854 0.6169 76 0.9748 0.9348
75.4 0.1093 0.1971 72.3 0.3554 0.4331 72.3 0.7192 0.6475 76.2 0.9843 0.9526
75.1 0.1216 0.2138 72 0.4019 0.4611 72.5 0.7451 0.6725 76.4 0.9903 0.9686
75 0.1291 0.2234 71.95 0.4184 0.4691 72.8 0.7767 0.702 77.15 1 1
74.8 0.1437 0.2402 71.9 0.4244 0.473 73 0.7973 0.7227
74.7 0.1468 0.2447 73.2 0.8194 0.7449
74.5 0.1606 0.262 73.5 0.8398 0.7661
Home task 3
The reaction of ethylene glycol with acetic acid is an equilibrium limited reaction and forms
two products, ethylene glycol monoacetate and ethylene glycol diacetate. EGMA is an non
databank compound. Estimate the followings for EGDA useful to develop kinetic model of
such reaction.
(a) Estimate the pure component parameters.
(b) Use experimental VLE data Schmid et al., 2007 to regress the parameters of the
UNIQUAC model.

Reference
Bastian Schmid, Michael D¨oker, J¨urgen Gmehling, Measurement of the thermodynamic
properties for the reactive system ethylene glycol–acetic acid. Fluid Phase Equilibrium 258
(2007) 115–124.