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PROCESS MODELLING AND SIMULATION LAB

ASPEN PLUS
GROUP B5
MUHAMMAD NAUMAAN TAHIR FA17-CHE-011/LHR
USAMA ZAHID FA17-CHE-007/LHR
UMAIR FAROOQ FA17-CHE048/LHR
ASHFAQ RASOOL FA17-CHE-086/LHR
TO: Engr. ZABIA SAJJAD
POST LAB REPORT 1.

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CONTENTS:
PROBLEM STATEMENT:................................................................................................................................. 3
LEARNING OBJECTIVES:................................................................................................................................. 3
BACKGROUND: .............................................................................................................................................. 3
SELECTION OF PROPERTY PACKAGE: ............................................................................................................ 4
FLOW DIAGRAM:........................................................................................................................................... 5
ASPEN PLUS SOLUTION: ................................................................................................................................ 6
I. FEED INPUT ....................................................................................................................................... 6
II. FLASH INPUT ..................................................................................................................................... 7
III. STREAM RESULTS .......................................................................................................................... 7
IV. FLASH RESULTS............................................................................................................................ 10
RESULTS AND CONCLUSION:....................................................................................................................... 10
REFERENCE: ................................................................................................................................................. 14

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PROBLEM STATEMENT:
Find the composition of vapor phase and liquid phase of benzene, toluene, o-xylene mixture at 393K and
1 bar with the specific compositions. The feed stream consists of 30 kmol/hr benzene, 50 kmol/hr
toluene, and 40 kmol/hr o-xylene. Select the appropriate property package in aspen plus and report the
desired results.

LEARNING OBJECTIVES:
This simulation consists of 2 Course Learning Outcomes (CLO’s) i.e. CLO 1 and CLO 2. In CLO 1 we will learn
to describe the basics of process modelling and simulation tools used in chemical process design. In CLO 2
we will learn to simulate various process equipment using chemical engineering software i.e. Aspen Plus V
10.0. With these outcomes we will define our objectives to which we will simulate our desired process as
follows:

• Recognize the way of using Flash Separation using Aspen Plus.

• Knowing how to model single stage distillations which operate as ideal state using Aspen Plus.

BACKGROUND:
From solution thermodynamics point of view, the non-ideal liquid mixture can be described by introducing
the concept of fugacity, which basically accounts for the effective “thermodynamic” presence of species i
in a solution. This means that its thermodynamic concentration not only reflects its count (or composition)
but also extends to include its “social” interaction with its neighbors, the so-called activity coefficient.
Multi-Phase separation plays a very important role in the purification of a desired product. It involves
manipulating the conditions of a stream to cause the mixture to separate into distinct phases. The question
statement explicitly defines that we must find the composition of vapor phase of benzene, toluene, and o-
xylene mixture and 393K and 1 bar. So, it was defined that vapor, and liquid phase will be in our product.
Since this process involves a simultaneous heat and mass transfer operation that will simulated using a
flash separator. Structures for 3 chemical constituents have been depicted in Figure.1, Figure.2, and
Figure.3 below.

Figure 1. benzene structure

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Figure 2. o-xylene structure

Figure 3. toluene structure

A step-by–step procedure on the separation of benzene, toluene, and o-xylene mixture has been
developed. Flash separation is a technique used to separate the gas and liquid species in a stream that is
at vapor-liquid equilibrium (VLE). Either the species can be at VLE before entering the separator, or the
separator may add or remove heat to bring the system to VLE. If there is no duty in the system, a fully
specified feed attached to a separator will result in a fully specified system. If duty exists, either the duty
must be specified, or another aspect of the product needs to be chosen for Aspen Plus to converge.
Although we can use mixer as well, since our task is to simulate the vapor and liquid phase composition,
this idea came from the point that later, the simulation states 0 cal/sec of heat and net duty of flash
separator. For this simulation Flash2 model was used that have 2 outlet streams which are used to
determine the thermal and phase conditions. This Flash2 separator has main uses in flashes, evaporators,
knockout drums, single stage separators, and free water.

SELECTION OF PROPERTY PACKAGE:

Selection of the appropriate property method is a crucial step in process simulation. Accuracy and
credibility of simulation results depend on the suitability of the used property method. Process simulators
contain tools for the calculation of physical properties of pure components and streams and for the
determination of phase equilibrium. A Property Method in Aspen Plus or Fluid Package in Aspen HYSYS
consists of a phase equilibrium model and different models for physical property calculations. The user
must select a property method or fluid package that provides a sufficiently accurate representation of the
system. Selection of a suitable method requires good knowledge of the system thermodynamics and
experience. Often, different models must be checked against the measured data to select the most
accurate model. Process simulation programs enable adjusting the model parameters. In some cases, it
may be necessary to adjust some model parameters to achieve better description of the measured data.

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The equation of state model operates in the critical region and when there are no polar components. It
describes the holy relationship among the three variables: P, T, and Ṽ. It has few binary parameters that
extrapolate well with temperature. We can use equation of state model over wide ranges of temperature
and pressure, including a subcritical and supercritical region. For ideal or slightly nonideal systems,
thermodynamic properties for both the vapor and liquid phases can be computed with a minimum amount
of component data. An equation of state model is suitable for modeling hydrocarbon systems with light
gases such as CO2, N2, and H2S. For the best representation of non-ideal systems, we must obtain binary
interaction parameters from regression of experimental vapor–liquid equilibrium (VLE) data. Equation of
state binary parameters for many component pairs are available in the Aspen Plus physical property system.
Examples of an equation of state model are “PENG-ROB” (PENG-ROBinson), “RK-SOAVE” (Redlich-Kwong
Soave), and “PC-SAFT” (Perturbed-Chain Statistical Associating Fluid Theory-copolymer systems). Since our
system is hydrocarbon system and binary interaction parameters of VLE data is available with non-ideality.
Our system does not contain any pseudocomponents, but o-xylene shows some polar behavior with a small
dipole moment. Thus, SRK state model has been selected for simulation results. This property method is
comparable to other property methods based on cubic equations of state. It is recommended for slightly
polar compounds, gas-processing, refinery, and petrochemical applications. Example applications include
gas plants, crude towers, and ethylene plants. We will use the SRK property method for nonpolar or mildly
polar mixtures. Examples are hydrocarbons and light gases, such as carbon dioxide, hydrogen sulfide, and
hydrogen.

FLOW DIAGRAM:

Figure 4. Flow diagram

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ASPEN PLUS SOLUTION:

In this section the detailed solution with screenshots of unit operations, input parameters and output
results has been depicted in pictures and tables. Heat duty, net duty, mass, and mole vapor fractions of the
system are simulated by the data given in post lab question paper. Each section provides a different input
and output criterion.

I. FEED INPUT
In the simulation section, the feed conditions of benzene, toluene and o-xylene has been specified. The
flash options are being set to VLE because 2 vapor and one liquid phase was being present in our mixture.
Further details are depicted in Figure 5.

Figure 5. feed input

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II. FLASH INPUT

This input data belongs to Flash2 separator type, pressure drop does not occur in the system.

Figure 6. flash input

III. STREAM RESULTS

The table below provides the stream results of flash separator simulation.

Column1 Column2 Column3 Column4 Column5

Units FEED LIQUID VAPOR
Description
From FLASH FLASH
To FLASH
Stream Class CONVEN CONVEN CONVEN
Maximum Relative Error
Cost Flow $/hr
MIXED Substream
Phase Liquid Phase Vapor Phase
Temperature C 119.85 119.85 119.85
Pressure Bar 1 1 1
Molar Vapor Fraction 0.832297272 0 1
Molar Liquid Fraction 0.167702728 1 0
Molar Solid Fraction 0 0 0
Mass Vapor Fraction 0.822515616 0 1
Mass Liquid Fraction 0.177484384 1 0
Mass Solid Fraction 0 0 0
Molar Enthalpy cal/mol 12801.96172 2949.01248 14787.26976
Mass Enthalpy cal/gm 137.1990181 29.8628373 160.3602756
Molar Entropy cal/mol-K -54.23797625 -80.58958341 -48.92829117

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Mass Entropy cal/gm-K -0.581270062 -0.816081191 -0.530601956

Molar Density mol/cc 3.79E-05 0.007963526 3.15E-05
Mass Density gm/cc 0.00353252 0.786413508 0.002907871
Enthalpy Flow cal/sec 426732.0573 16485.24792 410246.8094
Average MW 93.30942667 98.75191867 92.21279835
Mole Flows kmol/hr 120 20.12432735 99.87567265
BENZENE kmol/hr 30 1.961791782 28.03820822
TOLUENE kmol/hr 50 6.715387741 43.28461226
O-XYLENE kmol/hr 40 11.44714783 28.55285217
Mole Fractions
BENZENE 0.25 0.097483595 0.280731108
TOLUENE 0.416666667 0.333695016 0.433384939
O-XYLENE 0.333333333 0.568821389 0.285883954
Mass Flows kg/hr 11197.1312 1987.315938 9209.815262
BENZENE kg/hr 2343.4092 153.242697 2190.166503
TOLUENE kg/hr 4607.026 618.7593185 3988.266682
O-XYLENE kg/hr 4246.696 1215.313922 3031.382078
Mass Fractions
BENZENE 0.209286572 0.077110385 0.237807865
TOLUENE 0.411446996 0.311354278 0.433045242
O-XYLENE 0.379266432 0.611535337 0.329146893
Volume Flow l/min 52828.81857 42.11770518 52786.70086
Vapor Phase
Molar Enthalpy cal/mol 14787.26976 14787.26976
Mass Enthalpy cal/gm 160.3602756 160.3602756
Molar Entropy cal/mol-K -48.92829117 -48.92829117
Mass Entropy cal/gm-K -0.530601956 -0.530601956
Molar Density mol/cc 3.15E-05 3.15E-05
Mass Density gm/cc 0.002907871 0.002907871
Enthalpy Flow cal/sec 410246.8094 410246.8094
Average MW 92.21279835 92.21279835
Mole Flows kmol/hr 99.87567265 99.87567265
BENZENE kmol/hr 28.03820822 28.03820822
TOLUENE kmol/hr 43.28461226 43.28461226
O-XYLENE kmol/hr 28.55285217 28.55285217
Mole Fractions
BENZENE 0.280731108 0.280731108
TOLUENE 0.433384939 0.433384939
O-XYLENE 0.285883954 0.285883954
Mass Flows kg/hr 9209.815262 9209.815262
BENZENE kg/hr 2190.166503 2190.166503

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TOLUENE kg/hr 3988.266682 3988.266682

O-XYLENE kg/hr 3031.382078 3031.382078
Mass Fractions
BENZENE 0.237807865 0.237807865
TOLUENE 0.433045242 0.433045242
O-XYLENE 0.329146893 0.329146893
Liquid Phase
Molar Enthalpy cal/mol 2949.01248 2949.01248
Mass Enthalpy cal/gm 29.8628373 29.8628373
Molar Entropy cal/mol-K -80.58958341 -80.58958341
Mass Entropy cal/gm-K -0.816081191 -0.816081191
Molar Density mol/cc 0.007963526 0.007963526
Mass Density gm/cc 0.786413508 0.786413508
Enthalpy Flow cal/sec 16485.24792 16485.24792
Average MW 98.75191867 98.75191867
Mole Flows kmol/hr 20.12432735 20.12432735
Mole Fractions
Mass Flows kg/hr 1987.315938 1987.315938
Mass Fractions

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IV. FLASH RESULTS

Figure 7. Results

RESULTS AND CONCLUSION:

For a satisfactory design of separation and reaction equipment, the quality of the model for phase
equilibrium calculations has a crucial effect. The quality of the model is given by its ability to describe the
real process. Results of phase equilibrium models are usually presented in form of dependences between
P, T, xi, yi, ki, and 𝛾i. In many cases, equations of phase equilibrium models contain parameters estimated
by fitting of experimental data measured for binary systems. Nonideality of a mixture can be presented by
binary interaction parameters of different pairs of components in the mixture. In design and simulation
calculations of many separation units, equilibrium-stage calculations are used.

After performing simulation, stream and flash data were analyzed. The results of mixer simulations using
same stream input data were thoroughly compared with the flash separation unit. It was clearly noted that
the results produced were same except the stream compositions since mixer rather than separation, mixes
the stream. The net and heat duty for flash separator was 0 cal/sec, that means flash separator is neither
providing any energy nor removing it from components, but it is separating the components based on their
densities. Liquid being more dense moves through the bottom outlet while vapors being lighter move
towards the top. No heat loss and gain were observed in the flash separator, and the system was considered
as a isolated system. Vapor fraction was 0.832297 that meant ratio quantity of the gaseous component
present in a mixture was greater than that of liquid. The mixture PT plot has been drawn using Aspen Plus
as follows in FIGURE 8.

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Figure 8. vapor pressure vs temperature plot

The analysis shows that vapor pressure for each component in mixture rises with an increase in
temperature. The molecules posses more fugacity to travel from one compartment to another, thus
showing the positive deviation from Roult’s law since attractive forces are lesser than the repulsive forces,
thus it makes them easier to escape the liquid phase to form vapor. One may create an azeotrope that
reduces the boiling point of mixture as compared to individual components.

Figure 9. solubility vs temperature

The solubility curve indicates that by increase temperature except benzene the tendency of other 2
components in mixture to get dissolved in solvent does not change with respect to temperature. However,

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benzene is more prone to be dissolved in the solvent if we keep on increasing temperature beyond its
boiling point i.e. 353.2 K (from NIST data). In the stream results analysis, the colored boxes indicate the
molar vapor fraction, mass vapor fraction, mole fractions, mole flows of components, mass fractions, mass
flows of components has been stated in tabular form exported from Aspen Simulation Workbook.

Figure 10. PT Envelope of mixture

PT envelope explains the behavior of non-ideality of mixture to an extent that there is not any perfect
envelope being made at vapor fraction of 1. Other specifications such as the mass density for each
component, vapor pressure and volumetric flow rate of the said components are being specified in Figure
11 below. Individual y-axis are deliberately depicted in order to have view against all properties of the
components thoroughly.

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Figure 11. mixture properties

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REFERENCE:

• AL-MALAH, K. I. (n.d.). ASPEN PLUS® Chemical Engineering Applications. y John Wiley & Sons, Inc.,
Hoboken, New Jersey.

• Haydary, J. (n.d.). Chemical Process Design and Simulation. John Wiley & Sons, Inc.

• J.M Smith. (n.d.). In H. C. Nass, Inttroduction to Chemical Engineeering Thermodynamics.

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