Activity set - 1

Starting simulation with Aspen Plus

To start a steady-state simulation in Aspen Plus, do the following steps:
➢ Open Aspen Plus from the start menu on your computer.
➢ If you have correctly installed AspenOne, for example, version V9 with a license, the window shown in
Figure 1 will appear.

Figure 1

➢ Now, start a new case by selecting the New icon or open an existing case by selecting the Open icon.
➢ In the window appearing after selecting New (Figure 2), choose the type of your simulation by selecting an
installed template or choose a blank simulation; then click on Create to enter the property environment,
the window shown in Figure 3 appears.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 2

Figure 3

➢ Start your simulation by selecting components present in your project.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Component selection
Example 1 Create a component list of ethyl acetate production by esterification of ethanol and acetic acid. Find
molar weight, normal boiling point, critical temperature, critical pressure, and standard enthalpy of formation of
ideal gas at 25 ◦C for all components from the Aspen property database.
Solution:
➢ Open Aspen Plus following steps described above.
➢ In component selection table shown in Figure 4, write “ethanol” under component ID and click enter.

Figure 4

➢ In the next line write, “water” or “H2O” and click enter.

➢ For longer names, such as “ethyl acetate” and “acetic acid,” use find tool or write the name under
Component name. Use the (Find) icon to enter the component search environment. Search for ethyl acetate
and acetic acid as shown in Figure 5 and add them to the list of components. For better identification of
components in the component list, the component ID can be changed by simply rewriting it; the software
asks if you wish to rename the component or delete and replace it as shown in Figure 6. Select rename.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 5

Figure 6

➢ Check the component name and chemical formula. Note that in the next simulation steps the component
is identified by the component ID only.
➢ Use the review selection to see the basic scalar properties of pure components in the list.
➢ The table of properties shown in Figure 7 can be copied to an Excel sheet and used for any other purpose.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 7

➢ In this table, parameters are presented in short but by clicking on the parameters’ name and holding the
mouse, the exact name of the parameter appears as shown in Figure 7.
➢ In Table 1, molar mass, boiling point, critical temperature, critical pressure, and standard enthalpy of
formation of ideal gas at 25 ◦C for all components are presented.

Table 1

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Example 2 Dibenzo(a.h)anthracene is a polycyclic aromatic hydrocarbon (PAH) compound with the structural
formula shown in Figure 8. Model this compound in Aspen Plus and estimate its properties based on its structural
formula.

Figure 8

Solution:
Aspen Plus databases contain a huge number of components. However, millions different chemicals are known and
not each can be found in these databases. If we know the structural formula of a component, we can model it as a
conventional component in Aspen Plus and estimate its parameters based on its chemical structure.
➢ Open Aspen Plus
➢ In Component Selection table, choose an ID for, dibenzo(a.h)anthracene, for example, PAH1
➢ From the main navigation pane use Molecular Structure, then Edit or double click on PAH1 (Figure 9).

Figure 9

➢ On the Molecular Structure page, use Structure and Draw/Import/Edit, the molecular structure drawing
tool appears
➢ Using atoms, bonds, and fragments, draw the molecular structure as shown in Figure 10

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 10

➢ By closing the structure-drawing tool, the structure appears on the Molecular Structure page (Figure 11).

Figure 11

➢ Click Calculate Bonds and check the calculated bonds on the General page.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
➢ To estimate parameters of the PAH1 component based on its molecular structure use the Estimation tool
and select Estimate all missing parameters as it is shown in Figure 12.

Figure 12

➢ After running the estimation, Aspen Plus calculates all parameters of the component based on its molecular
structure using an appropriate model. To see the calculated parameters, click on Results as shown in Figure
13.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 13

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Example 3 In a biodiesel process, a fraction of fatty acids with normal boiling point of 300 ◦C and the density of 870
kg⋅m−3 has to be considered in process simulation. Model this fraction as a pseudo component in Aspen Plus.
Solution:
➢ In Component Selection table, write the name of the fatty acid fraction, for example, FAT-ACID and select
the component type Pseudo component as shown in Figure 14.

Figure 14

➢ Then, use the red-lighted Pseudo component link in the component menu to enter its known properties
(see Figure 15). The more known parameters are inserted the more accurate description of the component;
however, in this case, only normal boiling point and density are known. Leave the default selections Basic
Layout and ASPEN property method.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 15

➢ To display unknown parameters of the pseudo component FAT-ACID, use Review at the component
specification page as shown in Figure 16.

Figure 16

➢ The list of calculated unknown parameters is shown in Figure 17.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 17

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Selection of a property method in Aspen Plus

Example 4 Select an appropriate property method in Aspen Plus for the simulation of the ethyl acetate process.
Solution:
Selection of the property method is the crucial point of any simulation. For a serious simulation, this step should be
made after the pure component property analysis and the binary and ternary interaction analysis.
In this example, we focus on using the property assistance tool.
➢ Select the Methods Assistance tool as it is shown in Figure 18, the Assistance-Property Method Selection
page appears.

Figure 18

➢ In the next step, choose Specify component type and, on the next page, choose Chemical system (Figure
19).

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 19

Method assistance asks if system is at high pressure, select NO. Aspen recommends the use of an activity coefficient
method such as Wilson, NRTL, UNIQUAC, or UNIFAC; however, because of the presence of acetic acid in our system,
the Nothnagel or Hyden–O’Connell model for the vapor phase association should be used. For effect of the vapor
phase association, see binary interaction analysis. As a result, the Methods Assistance tool recommends the NRTL-
HOC or Wilson-NTH methods (Figure 20).

Figure 20

➢ To select the NTRL-HOC method, choose Methods on the Properties sheet and then from the list of methods
use NRTL-HOC as it is shown in Figure 21.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 21

➢ More information on the selected method can be found in many chemical engineering thermodynamic
literature sources. A brief description of each method is also available in Aspen Plus Helps. To extract the
information on the NRTL-HOC method, hold the mouse on the method name and click “F1” on your
keyboard. Inside Aspen Helps look for NRTL and HOC models for liquid and vapor phase, respectively.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Pure component property analysis

Example 5 Calculate the temperature dependence of the enthalpy of vaporization in the temperature range of 20–
150 ◦C and dynamic viscosity in the temperature range of 0–100 ◦C of all components in the ethyl acetate process
in the temperature range of 20–150 ◦C.
Solution:
➢ Choose Pure from the Analysis tool as it is shown in step 1 in Figure 22.

Figure 22

➢ As property type, select Thermodynamic, then DHVL and a unit, for example, kJ⋅kmol−1.
➢ Select the temperature range and the number of points or increments.
➢ From the list of available components, select the components for which the heat of vaporization has to be
calculated.
➢ Click Run Analysis to calculate the property selected. The temperature dependence graph of the selected
property appears automatically (see Figure 23).

Figure 23

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
➢ To see the results in form of a table, click on Results as it is shown in Figure 24.

Figure 24

➢ The data can be copied to an Excel sheet for further analysis.

➢ To calculate the temperature dependence of dynamic viscosity, select Transport as the property type and
MU for viscosity.
➢ The results are shown in Figure 25.

Figure 25

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Binary analysis

Example 6 Calculate isobaric T–xy equilibrium data at 101.325 kPa for binary systems ethyl acetate–ethanol,
ethanol–acetic acid, water–acetic acid and compare the results obtained by NRTL and NRTL-HOC models with the
experimentally measured data from the NIST database.
Solution:
➢ After selecting the component list described in Example 1, select the property methods NRTL and NRTLHOC
following the steps in Example 4.
➢ Select Binary from the Analysis menu as shown in Figure 22, step 1; the Binary Analysis page appears.
➢ Select Txy analysis type and other required information following the steps in Figure 26. As the first
equilibrium model, select NRTL-HOC.

Figure 26

➢ After running the analysis, the T-xy diagram for ethyl acetate–ethanol binary systems shown in Figure 27
appears.

Figure 27
Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
➢ To view complete results in the table format, click Results under your Binary Analysis as shown in Figure
28.

Figure 28

➢ Aspen enables to display different types of graphs. To display any other type of graph, for example, xy, Ki
=f(xi), 𝛾i =f(xi), use the Plot toolbar as shown in Figure 29.

Figure 29

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 ➢ Transport the results to an Excel sheet for further analysis or use Merge Plot in Aspen to combine different
plots and compare the results of different models.
➢ Calculate the isobaric equilibrium data for ethyl acetate–ethanol binary system using the NRTL model,
which unlike the NRTL-HOC considers vapor phase as ideal gas. To calculate equilibrium data using the NRTL
model, simply change the property method on the Binary Analysis Data Input page (Step 7 in Figure 26).
➢ Transport the calculated data to the same Excel sheet as those of NRTL-HOC to compare the results of both
models. The results can also be compared directly in Aspen Plus using Merge Plot to combine different
plots.
Experimental data for the binary system ethyl acetate– ethanol can be extracted from the NIST database. To use the
NIST ThermoData engine, follow the steps shown in Figure 30.

Figure 30

The NIST ThermoData engine provides a number of different data for the binary system ethyl acetate–ethanol
including a number of isobaric vapor–liquid equilibrium (VLE) data sets (Figure 31). Some of these data were
measured at 101.325 kPa, which is the pressure applied in our example, for example, data published by Li et al. can
be used. If necessary, different sets of experimental data can be compared.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 31

Experimental data can also be transported to the same Excel sheet or compared directly in Aspen Plus with model
data. A comparison of VLE data calculated by both NRTL and NRTL-HOC with the experimentally measured VLE data
is presented in Figure 32. In case of the ethyl acetate–ethanol binary system, data calculated by NRTL are very similar
to those calculated by NRTLHOC. Both model data are in very good coherence with those experimentally measured.
Based on the experimental measurements and models, data for this binary mixture create an azeotrope with the
boiling point of 72 ◦C and the mole fraction of 0.55 of ethyl acetate and 0.45 of ethanol.

Figure 32

For other binary systems, the same procedure as for the ethyl acetate–ethanol system can be used.
Figure 33 shows a comparison of isobaric VLE data at 101.325 kPa for binary system ethanol–acetic acid. These T–xy
diagrams were produced and compared directly in Aspen Plus; differences between the ethanol–acetic acid VLE data
calculated by NRTL and NRTL-HOC can be seen because the NRTL model does not consider the vapor phase.
Isobaric VLE experimental data measured at 101,325 Pa published by Amezaga et al. can be extracted from the NIST
ThermoData engine. From Figure 34 results that better description of the experimental data is provided by the NRTL-
HOC model compared to the NRTL model, although this model shows also a deviation, especially in the T=f(x) data.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 33

Figure 34

The last binary system analyzed in this example is the water–acetic acid binary system. As it results from Figure 35,
the association effect of vapor phase is most visible in this binary system. VLE data calculated by the NRTL model
considering the ideal vapor phase show significant deviations from the experimental data and data calculated by
NRTL-HOC. The NRTL model shows an azeotrope with a minimum boiling point at around 98 ◦C and water mole
fraction of 0.85. However, this azeotrope was not recorded by experiments provided by Chang et al. This is a very
important finding, because in many calculations of water–acetic acid separation, the NRTL model is usually used.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
VLE data description by the NRTL-HOC model is good, and it does not show any azeotrope for this binary mixture.
As a conclusion of Example 6, it can be said that NRTL-HOC is an appropriate model for the simulation of the ethyl
acetate production process.

Figure 35

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
Process flow diagrams

Example 7 Technological concept of ethyl acetate process describes three possible continuous processes: liquid
phase continuous stirred tank rector process, reactive distillation process, and vapor phase tubular reactor process.
Draw simple block schemes of the liquid phase continuous stirred tank reactor process and prepare Aspen Plus
flowsheet diagrams for this process.
Solution:
In a liquid phase stirred tank reactor process, ethanol and acetic acid are mixed and fed to a CSTR reactor. The
reaction products are first processed in a distillation column (C1) to distillate the ternary azeotropic mixture. The
bottom product containing predominantly acetic acid and ethanol is distilled in a distillation column (C2) to separate
acetic acid in the bottom product and recycle it back to the reactor. Ethyl acetate is isolated from the azeotropic
mixture. The PFD is shown in Figure 36.

Figure 36

To create a PFD in Aspen Plus, first select a component list (Example 1) and an appropriate property method
(Example 4) in Properties Environment. Next, switch to the Simulation Environment. The Model Palette appears.
Aspen Plus provides a number of predefined models of unit operations commonly called “Blocks” divided into
different groups such as exchangers, reactors, columns, separators, pressure changers and so on.
Click on Reactors and select CSTR model as shown in Figure 37. In our PFD, three distillation columns are included;
the appropriate model is the RadFrac model. Use the RadFrac model for rigorous simulation of all types of multistage
vapor–liquid fractionation operations such as distillation columns, absorbers, stripers, and so on. To select the
RadFrac model, click on Column, select RadFrac, then click three times on the field; after each click, a RafFrack model
is added to the field. Click on arrow in the left upper corner of the Model Palette to stop adding models. The order
of steps is shown in Figure 38. To complete the process block scheme, add a mixer and a decanter model.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 37

Figure 38

A PFD consists of blocks and streams. Aspen Plus provides three types of streams: material streams, heat streams,
and work streams. To continue in the process simulation, at least all required material streams should be drawn. By
clicking on the Material Stream Model, all mandatory material streams are shown by red arrows (Figure 39). Blue
arrows represent the free water streams, drawing of which is required if free water is present in the process.

Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019
 Figure 39

To complete the PFD, connect all mandatory material streams by clicking first on the appropriate red arrows and
next on the destination or source point, respectively. The destination or source point of a stream can be another red
arrow (if the stream connects two blocks) or an arbitrary other point (if the stream is an input or output stream from
the process).
In case of distillation columns, when a partial condenser is used, both vapor and liquid streams should be drawn.
However, in an ethyl acetate process with total condensers in all three distillation columns, drawing only the liquid
distillate stream suffices.
All streams and blocks can be renamed by the user. To rename a block or a stream, double click on the block or
stream name and rewrite the default name. Figure 2.69 shows the ethyl acetate flow diagram prepared for next
operations.

Figure 40
Source: Chemical Process Design and Simulation: Aspen Plus and Aspen Hysys Applications by Haydary, Juma,
John Wiley & Sons, New Jersey 2019