Computer Aided Process Design

Lab Report

School of Technology
Department of Chemical Engineering
Pandit Deendayal Petroleum University (PDPU)

Name: Shahdab M. Pathan

Roll No.: 16BCH066
Semester: 7th
Session: July-December 2019
Faculty: Ms. Sweta Balchandani
 INDEX

Sr/ Pg/
Topics Date
No. No.

1 CycloHexane Flowsheet Simulation: Material & Energy Balance 30/072019 3

2 Thermodynamic Properties & Models in Aspen Plus 20/08/2019 6

3 Regression Analysis 27/08/2019 9

4 Steam Property Analysis 03/09/2019 11

5 Flash Column Calculations 10/09/2019 13

6 PFR & cascaded CSTR in series in Aspen Plus 17/09/2019 15

7 Distillation Column Simulation using DSTWU 15/10/2019 19

8 PetroFrac Calculations in Aspen Plus 22/10/2019 22

9 Pressure Swing Distillation Calculations 05/11/2019 28

10 Heat Exchanger Design in Aspen Plus 12/11/2019 34

11 Condenser & Heat Duty Calculations 19/11/2019 36

2
 Date: 30/07/2019

Cyclohexane Flowsheet Simulation: Material & Energy Balance

Aim: To carry out Material and Energy Balance of a CycloHexane production flowsheet from
Benzene and Hydrogen as raw materials.

Description: Benzene and Hydrogen are chosen as raw material and sent to a mixer and later
on the mixture is preheated before sending to the RSTOIC reactor. The product from reactor
is sent to High Pressure Separator from which vapor and liquid are separated. The liquid is
separated using a distillation column which separaes light ends and liquid is obtained as
product which is Cyclohexane.

1: CycloHexane Flowsheet Production

3
 2: RadFrac Column Setup

3: RStoic reactor Setup

4: Reaction feeding in RStoic reactor

4
 5: Fractional Conversion of Reactants
Heat and Material Balance Table
Stream ID BZ RXIN RXO LTENDS PRODUCTS COLFD
From PREHEAT REACT COLUMN COLUMN SPLIT2
To FEED-MIX REACT HP-SEP COLUMN
Phase LIQUID VAPOR VAPOR VAPOR LIQUID LIQUID
Substream: MIXED
Mole Flow kmol/hr
HYDROGEN 0.0 568.9423 269.3376 .6734328 4.59350E-7 .6734333
NITROGEN 0.0 19.20180 19.20180 .1284216 1.04797E-6 .1284226
METHANE 0.0 69.47725 69.47725 1.175641 1.10013E-4 1.175751
BENZENE 100.0000 100.0684 .2001367 5.45430E-4 .1301466 .1306920
CYCLO-01 0.0 51.26267 151.1309 .2332845 98.86974 99.10303
Mole Frac
HYDROGEN 0.0 .7033075 .5287893 .3045381 4.63990E-9 6.65373E-3
NITROGEN 0.0 .0237366 .0376988 .0580744 1.05855E-8 1.26886E-3
METHANE 0.0 .0858854 .1364044 .5316454 1.11124E-6 .0116167
BENZENE 1.000000 .1237012 3.92928E-4 2.46653E-4 1.31461E-3 1.29128E-3
CYCLO-01 0.0 .0633692 .2967146 .1054953 .9986843 .9791693
Mass Flow kg/hr
HYDROGEN 0.0 1146.919 542.9523 1.357560 9.25994E-7 1.357561
NITROGEN 0.0 537.9094 537.9094 3.597535 2.93572E-5 3.597565
METHANE 0.0 1114.607 1114.607 18.86052 1.76491E-3 18.86229
BENZENE 7811.364 7816.705 15.63341 .0426055 10.16622 10.20883
CYCLO-01 0.0 4314.332 12719.37 19.63352 8321.004 8340.638
Mass Frac
HYDROGEN 0.0 .0768173 .0363653 .0312141 1.1115E-10 1.62103E-4
NITROGEN 0.0 .0360276 .0360276 .0827176 3.52377E-9 4.29577E-4
METHANE 0.0 .0746531 .0746531 .4336575 2.11844E-7 2.25230E-3
BENZENE 1.000000 .5235404 1.04708E-3 9.79623E-4 1.22026E-3 1.21901E-3
CYCLO-01 0.0 .2889615 .8519068 .4514310 .9987795 .9959370
Total Flow kmol/hr 100.0000 808.9524 509.3477 2.211325 99.00000 101.2113
Total Flow kg/hr 7811.364 14930.47 14930.47 43.49175 8331.172 8374.664
Total Flow l/min 151.9238 20644.76 14989.68 73.96132 245.3424 189.9551
Temperature C 40.00000 150.0000 200.0000 92.47757 207.3142 60.00000
Pressure bar 1.000000 23.00000 22.00000 15.00000 15.00000 21.50000
Vapor Frac 0.0 1.000000 1.000000 1.000000 0.0 0.0
Liquid Frac 1.000000 0.0 0.0 0.0 1.000000 1.000000
Solid Frac 0.0 0.0 0.0 0.0 0.0 0.0
Enthalpy cal/mol 12235.68 373.4723 -8556.252 -11915.01 -28779.44 -35400.58
Enthalpy cal/gm 156.6394 20.23522 -291.8935 -605.8151 -341.9884 -427.8308
Enthalpy cal/sec 3.39880E+5 83922.59 -1.2106E+6 -7318.877 -7.9143E+5 -9.9526E+5
Entropy cal/mol-K -58.67645 -14.72626 -36.62698 -24.52988 -124.8356 -139.8104
Entropy cal/gm-K -.7511678 -.7978878 -1.249516 -1.247215 -1.483432 -1.689668
Density mol/cc .0109704 6.53073E-4 5.66332E-4 4.98307E-4 6.72529E-3 8.88029E-3
Density gm/cc .8569388 .0120534 .0166008 9.80056E-3 .5659553 .7347932
Average MW 78.11364 18.45655 29.31293 19.66773 84.15325 82.74434
Liq Vol 60F l/min 147.5152 826.6340 591.1189 2.184671 177.6419 179.8265

6: Result Table of CycloHexane Production

Conclusion: The flowsheet was drawn and simulation was carried out for CcycloHexane
production and results were obtained. It was an introduction to Aspen Plus Simulations.
5
 Date: 20/08/2019

Thermodynamic Properties & Models in Aspen Plus

Aim: To carry out Thermodynamic Property analysis using Thermodynamic packages

available in Aspen Plus software.

Description: Ethanol/Benzene mixture is known to be a non-ideal binary system that exhibits

azeotropic behavior in thermodynamic phase equilibrium. Using Aspen Plus, compute the
thermodynamic equilibrium (VLE, T, P, x, y data) of an Ethanol/Benzene binary mixture
using the following thermodynamic models,
• IDEAL
• NRTL
• PENG-ROBINSON

Compare the calculation results with experimental data available from the NIST Thermo Data
Engine.

7: Ethanol & Benzene T-x-y analysis

6
 8a: T-x-y plot using Ideal model

8b: T-x-y plot using Peng-Rob model

9: T-x-y plot using NRTLmodel (Azeotrope)

7
 10: P-x-y plot using Peng Rob model

11: P-x-y plot using NRTLmodel (Azeotrope)

12: VLE (x-y) of ethanol-benzene system

8
 Date: 27/08/2019

Regression Analysis

Aim: To carry out Regression Analysis to find parameters for different Thermodynamic
Packages to obtain actual VLE curves.

Description: Use Regression Analysis to find out parameter values for different models to
the models which actually give the proper output values. This is useful to reduce the
deviation of models from the actual answer giving models.

13: Regression Analysis Toolbox

14: Regression Analysis Setup

9
 15: Regressed Parameter Values

16: P vs T curve for Ethanol

17: Estimated and Experimental T-x-y curves

Conclusion: The parameters were found out using Regression values and fed into models
which resulted in almost same values as visible above.

10
 Date: 03/09/2019

Steam Property Analysis

Aim: To carry out pure water and steam property analysis and find out different properties
from the available data from database of Aspen.

Description: As done in previous experiment similarly thermodynamic packages can be used

to plot different data from the database available and plot varaiation of different properties
against temperature and mole fractions. Using Aspen Plus, calculate saturated steam
properties from room temperature up to the critical temperature. Discover how to determine
the value of critical temperature from the Aspen Plus.

18: Use of IAPWS-95 for different property plots

19: Properties to be found out using Analysis

11
 20: Adding properties to obtain plots

21: Pure Steam Density Plot

22: Steam Density Analysis Plot

Conclusion: Critical Temperature (TC) of water from Aspen database is 373.946°C .

12
 Date: 10/09/2019

Flash Column Calculations

Aim: To carry out calculations of Flash Column and analyse the results.

Description: We want to investigate Vapor – Liquid Separation at different pressures,

temperatures and compositions. Assume you have a feed with an equi – molar binary mixture
of ethanol and benzene at 1 bar and 25°C. Examine the following flash conditions using the
Flash Model in Aspen Plus. Use Vapor – Liquid as the valid phase in the computation. Basis
Flow rate: 1 kmol/hr.
• Condition #1 (P – V Flash): At 1 bar and a vapor fraction of 0.5 find the
equilibrium temperature and heat duty.

Answer: The equilibrium temperature is 67.4°C and heat duty is 8.89770302e-19

Gcal/hr.

• Condition #2 (T – P Flash): At the temperature determined from Condition#1

and a pressure of 1 bar, verify the flash model results in a vapor fraction of 0.5 at
equilibrium.

Answer: The vapor fraction comes to around 0.4909 which is approximately 0.5.
• Condition #3 (T – V Flash): At the temperature of Condition #1, and a vapor
fraction of 0.5, verify that the flash model results in an equilibrium pressure of 1
bar.

Answer: The outlet pressure comes to around 0.999 bars which is approximately 1
bar.

• Condition #4 (P – Q Flash): At 1 bar and with the heat duty determined from
Condition #1, verify that the temperature and vapor fraction are consistent with
previous conditions.

Answer: The temperature is 67.43°C and vapor fraction is 0.5 which is found to be
consistent.

13
 • Condition #5 (T – Q Flash): At the temperature and heat duty determined from
Condition #1, verify that the pressure and vapor fraction are consistent with
previous conditions.

Answer: The pressure is about 0.9931 bars (1 bar approximately) and vapor fraction
is 0.5.

• With respect to Condition #1, calculate the dew point and bubble point.

Answer: Bubble Point Temperature is 67.37°C (at 1 bar and vapor fraction is 0)
Dew Point Temperature is 67.86°C (at 1 bar and vapor fraction is 1).

Conclusion: The calculations carried out using Flash Column for the feed indicate that the
mixture is azeotropic in nature.

14
 Date: 17/09/2019

PFR and cascaded CSTR in series in Aspen Plus

Aim: To carry out reactor analysis in Aspen Plus and compare PFR to combination of CSTR
reactors in cascade or series and see the difference.

Description: It is desired to produce 9000 kg/day of ethyl acetate product from a feed stream
consisting of 13 mole% acetic acid, 35 mole% ethanol, and 52 mole% water. This feed stream
is available at 100,000 kg/day. A single tube plug flow reactor with a length of 10 meters and
a diameter of 1 m is available for use in an existing chemical plant. Determine if it is feasible
to achieve the desired production rate of ethyl acetate by operating this reactor.

Reaction: Acetic Acid + Ethanol Ethyl Acetate + Water

23: Single PFR Flowsheet in Aspen Plus

24: Reactor Specification Setup

15
 25: Configurations of PFR(Dimension)

26: Reaction Definition for PFR

27: Addition of Reaction sets for reactor

16
 28: Arrhenius Equation Constant input for reaction

Part-B:

Reaction: Acetic Acid + Ethanol Ethyl Acetate + Water

It is desired to produce 9000 kg/day of ethyl acetate product from a feed stream consisting of
13 mole% acetic acid, 35 mole% ethanol, and 52 mole% water. This feed stream is available
at 100,000 kg/day. Three 2,600 L CSTRs are available to use for this process. Determine if
it is feasible to achieve the desired production rate of ethyl acetate by operating these three
reactors in series.

CSTR1 CSTR2 CSTR3

6 7 8 9

29: Three CSTR reactors in cascade

As per reaction engineering, more number of reactors in series act as single PFR and result in
almost same amount of conversion as PFR.
The steps to be followed for cascading CSTR is same as PFR and the results obtained for the
conversion will be nearly same too.

17
 Heat and Material Balance Table
Stream ID 6 9
Temperature C 100.0 100.0
Pressure bar 1.000 1.000
Vapor Frac 1.000 0.000
Mole Flow kmol/hr 86.784 86.784
Mass Flow kg/hr 4166.667 4166.667
Volume Flow cum/hr 2692.463 4.916
Enthalpy Gcal/hr -6.890 -7.566
Mass Flow kg/hr
ACETI-01 677.507 798.919
ETHYL-01 2676.173 2498.043
ETHAN-01 93.141
WATER 812.987 776.564
Mass Frac
ACETI-01 0.163 0.192
ETHYL-01 0.642 0.600
ETHAN-01 0.022
WATER 0.195 0.186
Mole Flow kmol/hr
ACETI-01 11.282 13.304
ETHYL-01 30.374 28.353
ETHAN-01 2.022
WATER 45.128 43.106

30: Result Table for reactor studies in Aspen Plus

Conclusion: Reactor Simulation for PFR and cascade CSTRs were carried out using the
models available under Aspen Plus software. The results indicated that as the reactants passed
through the reactor the conversion came out to be approximately same when they passed
through single PFR. Hence cascaded CSTRs in series serve same as single PFR.

18
 Date: 15/10/2019

Distillation Column using DSTWU

Aim: To carry out Distillation Column simulation in Aspen Plus using shortcut method of
DSTWU method.

Description: For a specified product recovery (both light and heavy), the DSTWU column
first estimates the minimum number of stages and the minimum reflux ratio, and then it
calculates the either the required reflux ratio or the required number of theoretical stages
based on the user input.
• Stream containing ethylene and ethane must be separated at column pressure 350
psig.
• 68.5 wt% ethylene
• 31.5 wt% ethane
• 7,300,000 lb/day flowrate
• Recovery of ethylene must 99.9%
• Recovery of ethane must be 99.0%
• Provide reasonable guesses for number of theoretical stages and reflux ratio.

31: Main Flowsheet of Distillation Column

19
 32: Feed and Operating Condition input

33: Main Flowsheet of Distillation Column

20
 34: Reflux Ratio vs Theoretical plots for DSTWU Distillation Column

Conclusion: DSTWU shortcut method for Distillation Colum was designed. The Feed input
and components were defined with their flowrates and fractions alongwith all the
specifications of reboiler condenser and flash as required and number of trays and efficiencies
were calculated.

21
 Date: 22/10/2019

PetroFrac Calculations in Aspen Plus

Aim: To carry out calculations of PetroFrac column i.e. Petroleum Fractionation and do its
simulation with crude as feed and obtain profiles.

Description: The problem statement is as show below:

35: PetroFrac Problem Statement Description

LIGHTS

PETFRAC1

WATER

NAPHTHA

CRUDE

STEAM
ATM-FEED

36: PetroFrac Column Flowsheet

22
37: Crude input PetroFrac Column

38: Steam input PetroFrac Column

23
 39: Profile values for PetroFrac

40: Main Column Temperature Profile

Block B2: Flow Profile(s) for Main Column

150000
140000 Vapor flow (Standard volume)
Liquid flow (Standard volume)
130000
120000
110000
100000
90000
Flow bbl/day

80000
70000
60000
50000
40000
30000
20000

10000

0
1 2 3 4 5 6 7 8
Stage

41: Main Column Flow Profile

24
25
26
Conclusion: The proper palette was chosen and different strippers were added to obtain
different products and their operating conditions were specified. The results gave flow rate,
temperature, enthalpy and compositions of products.

27
 Date: 05/11/2019

Pressure Swing Distillation Calculations

Aim: To carry out calculations of PetroFrac column i.e. Petroleum Fractionation and do its
simulation with crude as feed and obtain profiles.

Description: A feed of 24,000 kg/h of 20mol-% ethanol and 80 mol-% water must be
separated. The required product stream is 99 mol-% ethanol at a flowrate of at least 7,500
kg/h. This separation will be achieved by using pressure swing distillation.

We begin by creating a technically feasible design for a two-column separation train. We will
report for each column: operating pressure, number of stages, reflux ratio, and the purity and
recovery specifications. Also report a stream table with the flowrates and compositions of
relevant streams. Material recycle will be necessary to achieve these results.

42: Pressure Swing Distillation Flowsheet

28
 43: Binary Analysis Setup

44: EtOH at azeotrope with pressure variation

29
 45: Mixer Setup case 1

46: Mixer Setup case 1

47: RadFrac Column Setup

30
 48: Stream Results

49: Compressor Setup

50: RadFrac Setup

31
 51: RadFrac Setup 2

52: Column 2 Variation

53: NQ Curve Setup

32
 54: NQ Curve

55: Final Stream Results

Conclusion: The azeotrope in the ethanol-water system presents a barrier to separation, but pressure
swing distillation can be used to purify ethanol. A technically feasible design for purifying ethanol to
99mol-% with pressure swing distillation can be constructed using Aspen Plus, and a first pass at size
optimization can be done using NQ Curves. A column with 29 equilibrium stages and operating at
0.1bar with a reflux ratio of 3.55 increases the ethanol composition to 90mol-%. A second column
with 59 equilibrium stages and operating at 2bar with a reflux ratio of 11.5 increases the purity to
99mol-%.

33
 Date: 12/11/2019

Heat Exchanger Design in Aspen Plus

Aim: To carry out Heat Exchanger and Condenser simulations in Aspen Plus.

Description: Freon 12, at a flowrate of 10560 kg/hr needs to be heated from 240 to 300 k.
ethylene glycol is available at 350 k. Typical Shell and tube heat exchanger is used. The plant
manager recommends that the min. temperature approach should be atleasty 10 k. He also
recommends using 20 BWG carbon steel tubing with the pressure drop not exceeding 10
psi(0.67 atm) for either shell or tube. Find the specific heat, molar flow rate, no. of trays,
pitch length and LMTD.

101
1
1.00

67 STEAM
B1 92
1
1
0.00
0.00

EGIN 100
1 EGOUT

0.00

COND

56: Heat Exchanger Flowsheet

34
 Heat and Material Balance Table
Stream ID STEAM EGIN EGOUT COND
From B1 B1
To B1 B1
Phase VAPOR LIQUID LIQUID LIQUID
Substream: MIXED
Mole Flow kmol/hr
WATER 64.00000 0.0 0.0 64.00000
C2H6O2 0.0 657.0000 657.0000 0.0
Total Flow kmol/hr 64.00000 657.0000 657.0000 64.00000
Total Flow kg/hr 1152.978 40778.97 40778.97 1152.978
Total Flow l/min 32734.90 628.9419 643.3978 20.92657
Temperature C 100.8500 66.85000 92.37021 100.0178
Pressure bar 1.013250 1.013250 1.013250 1.013250
Vapor Frac 1.000000 0.0 0.0 0.0
Liquid Frac 0.0 1.000000 1.000000 1.000000
Solid Frac 0.0 0.0 0.0 0.0
Enthalpy cal/mol -57145.18 -1.0802E+5 -1.0707E+5 -66871.27
Enthalpy cal/gm -3172.040 -1740.373 -1725.109 -3711.919
Enthalpy cal/sec -1.0159E+6 -1.9714E+7 -1.9541E+7 -1.1888E+6
Entropy cal/mol-K -8.782770 -102.8655 -100.1784 -34.84632
Entropy cal/gm-K -.4875178 -1.657292 -1.613999 -1.934265
Density mol/cc 3.25850E-5 .0174101 .0170190 .0509718
Density gm/cc 5.87028E-4 1.080624 1.056344 .9182728
Average MW 18.01528 62.06844 62.06844 18.01528
Liq Vol 60F l/min 19.25333 612.1926 612.1926 19.25333

57: Simulation Results

Conclusion: The simulation carried out for heat exchanger gives idea about various
parameters like flowrates and temperatures and further tell the dimensions if simulated for
design as well. If there is error related to temperature of fluid, streams should be
interchanged.

35
 Date: 19/11/2019

Condenser & Heat Duty Calculations

Aim: To do manual calculations for Condenser design and to carry out heat duty calculations
to find specific heat of fluid flowing through it.

Description: Freon-12, at a flow rate of 10560 kg/hr, needs to be heated from 240 K to 300
K. Ethylene glycol is available at 350 K. A typical shell and tube heat exchanger will be used.
The plant manager recommends that the minimum temperature approach should be at least 10
K. He also recommends using 20 BWG carbon-steel tubing with a pressure drop not
exceeding 10 psig (0.67 atm) for either the shell or tube side.

58: Condenser Block Diagram

The steps mentioned below are the sequence that is followed for the manual calculation:

• Step 1: Input the components (Freon-12 and Ethylene Glycol) and run property
analysis using NRTL Method.

• Step 2: Run PURE analysis for Freon-12 and obtain Cp (specific heat) values at
different temperatures of the heat exchanger. Repeat the same for ethylene glycol.

36
 59: Post analysis Specific Heat values Freon

60: Post analysis Specific Heat values EG

• Step 3: Use heat balance equations for the system to obtain mass flowrate of ethylene
glycol.
Ans: 7096.57 kg/hr.

• Step 4: In the Simulation environment, input model for a heat exchanger and add
streams of ethylene glycol and steam with details of flow rate, temperature and
pressure conditions and composition.

For heat duty calculations a heater can be input with same conditions and net enthalpy
can be obtained directly. It should also take care of phase change.

Conclusion: By following the aforementioned procedure calculations can be carried out

which will be useful for Condenser and Heat Exchanger Designs.

37