Chapter 2

Registration of New
Components
Denny K.S. Ng1, Chien Hwa Chong2, Nishanth Chemmangattuvalappil1
1
University of Nottingham Malaysia Campus, Semenyih, Malaysia; 2Taylor’s University, Subang
Jaya, Malaysia

As mentioned in Chapter 1, the first step of setting up a process simulation is to

define chemical components that involve in the entire process. Note, however,
that not all components are available in the database of the simulation soft-
ware. Hence, one will have to define/register the chemical component(s)
before one can make use of them in the simulation flowsheet. This may involve
various types of hypothetical and oil components. In this chapter, the regis-
tration of components in several important process simulation software
packages, i.e., Aspen HYSYS and PRO/II, are illustrated.

2.1 REGISTRATION OF HYPOTHETICAL COMPONENTS

Components that are not available in simulator library can be defined in the
simulation software as “hypothetical” components based on the properties of
the chemicals. Different simulation software packages treat this step differ-
ently. For example, in Aspen HYSYS and UniSim Design, it is possible to
define such components in the library based on their properties. On the other
hand, components are defined based on the molecular structure in Aspen Plus.
In this section, registration of hypothetical components is demonstrated with
Aspen HYSYS and PRO/II.

2.1.1 Hypothetical Component Registration With Aspen

HYSYS
To define the “hypothetical” components in Aspen HYSYS library, important
properties of the chemicals such as molecular weight and boiling point are first
defined in the simulator. Aspen HYSYS will then estimate the other missing
properties based on UNIFAC group contribution models (AspenTech, 2015).
However, it is necessary to provide the boiling point and molecular weight to
estimate the rest of the properties. If more properties are made available, the
Chemical Engineering Process Simulation. http://dx.doi.org/10.1016/B978-0-12-803782-9.00002-9
Copyright © 2017 Elsevier Inc. All rights reserved. 23
24 PART j 1 Basics of Process Simulation

accuracy of the prediction of the other properties would be much higher. Steps
involved in building hypothetical components are illustrated in Example 2.1.

Example 2.1
This example involves the registration of a hydrocarbon component as a
“hypothetical” component in Aspen HYSYS. For this case, the hydrocarbon
has a molecular weight of 86 and boiling point of 64
C. Fig. 2.1 shows
the detailed steps for registering this component in the software. Based on
the boiling point and molecular weight, the other physical properties are then
estimated, as shown in Fig. 2.2.

2.1.2 Hypothetical Component Registration With PRO/II

Two methods can be used to estimate components in PRO/II (Schneider
Electric, 2015). A user can create a new component using the user-defined

FIGURE 2.1 Hypo selection in Aspen HYSYS.

FIGURE 2.2 Property estimation of Hypo components in Aspen HYSYS.

 Registration of New Components Chapter j 2 25

library and generate chemical structure using the UNIFAC structure and finally
fill options to generate all the component properties of user-defined compo-
nents. The second option is defining the component using the PROPRED
property prediction methodology and then estimating with and without
measured normal boiling point (NBP). Example 2.2 shows the first method
used in defining a component.

Example 2.2
Estimating a component in PRO/II. In this case, gallic acid is selected to be
developed as a new user-defined component using PRO/II. To create a new
component, the user needs to create a user-defined component name from the
component selection section. The steps are shown in Figs. 2.3 and 2.4.
Next, the user is required to define UNIFAC structure. In this case,
acids, aromatics, and alcohol category structures are selected for the gallic
acid component. Detailed steps for creating the structures are shown in
Fig. 2.5.
Molecular weight, critical temperature, critical pressure, NBP, and
miscellaneous properties data can be modified in “fixed” thermophysical
properties section. In this case, the user can modify the NBP value based on
steps in Fig. 2.6.
To conduct a simulation, a heat exchanger can be added to the stream
following detailed steps in Fig. 2.7.

FIGURE 2.3 Start with component selection in PRO/II.

26 PART j 1 Basics of Process Simulation

FIGURE 2.4 Define the name of a new component.

FIGURE 2.5 Using the UNIFAC structures to generate the new component in PRO/II.

2.2 REGISTRATION OF CRUDE OIL

Crude oil is a naturally occurring, unrefined petroleum product composed of
hydrocarbon deposits and other organic materials, which can be refined to
produce other usable products such as gasoline, diesel, and various forms of
petrochemicals. As crude oil is a mixture of multiple components, it is difficult
to identify individual components present in the oil. In industry practice,
characteristics of a crude oil sample is normally determined via laboratory
 Registration of New Components Chapter j 2 27

FIGURE 2.6 Specifying normal boiling point and other properties.

FIGURE 2.7 Performing a simulation by adding a heat exchanger as a unit operation.

distillation tests (see list in Table 2.1). Similarly, rather than defining indi-
vidual oil components in process simulation, it is commonly defined based on
the results of common laboratory distillation tests.
Fig. 2.8 shows the sample of true boiling point (TBP) of a crude oil. The
TBP distillation (ASTM D2892) uses a 15-theoretical plate column, and 5:1
flux ratio is a classical method to obtain the distillation curve for the crude oil
sample. The distillation fractionates the crude oil into a number of narrow
fractions up to 400
C atmospheric equivalent temperature.
28 PART j 1 Basics of Process Simulation

TABLE 2.1 Common Laboratory Distillation Tests

Test Name Reference Main Applicability

ASTM (atmospheric) ASTM D86 Petroleum fractions (products do not
decompose when vaporized at 1 atm)
ASTM (vaccum, ASTM D1160 Heavy petroleum fractions or products
1.3 kPa) that tend to decompose in ASTM D86
test but can be partially or completely
vaporized at a maximum liquid
temperature of 400
C at 0.13 kPa
TBP (atmospheric or Nelson, ASTM 2892 Crude oil petroleum fractions
1.3 kPa)
Simulated TBP ASTM D2887 Crude oil petroleum fractions
(gas chromatography)

ASTM, American Society for Testing and Materials; TBP, true boiling point.

FIGURE 2.8 Sample of true boiling point (TBP) of a crude oil.

Example 2.3 Crude Oil Registration With Aspen HYSYS

To model crude oil in Aspen HYSYS, the oil needs to be defined based on its
characteristics via Oil Manager. Based on the laboratory results, the charac-
teristics of the crude oil are included in Aspen HYSYS library and hypo-
thetical components. This involves the following three main steps:
l Characterization of crude assay
l Generate pseudocomponentsdcreate cut and blend
l Install the oil in the flowsheet
 Registration of New Components Chapter j 2 29

In this example, 477,000 kg/h of crude oil is required to heat up to 482
F

(523.15K) under ambient conditions, 86.18
F and 16.7 psia (303.15K and
101.325 kPa). To illustrate the proposed procedure in detail, the following oil
properties will be installed in Aspen HYSYS. Thermodynamic package to be
used is PengeRobinson, with “Auto Cut” as the option.

Step 1: Characterization of Crude Assay Before defining the oil, the

components that exist in simulator databank “HYSYS” are first defined. Next,
the thermodynamic package (also known as fluid package in Aspen HYSYS)
is also defined. Based on the information given, i-Butane, n-Butane, i-Pentane,
and n-Pentane are installed via HYSYS databank and PengeRobinson is
installed as the fluid package in the simulator, as shown in Figs. 2.9 and 2.10.
Next, the oil properties are defined via “Oil Manager” in the simulator. As
discussed, the characteristics of oil are determined based on the laboratory test.
Therefore, the result of the test will be used as input information for the
simulator. Detailed steps for characterizing the crude assay are shown in
Figs. 2.11e2.15.
As mentioned previously, there are few types of laboratory distillation
tests; therefore, the user needs to select the respective test in Oil Manager, as
shown in Fig. 2.13. In Aspen HYSYS, few options of Assay Data Type are
available, i.e., TBP, ASTM D86, ASTEM D1160, ASTM D86eD1160, ASTM
D2887, Chromatograph, and EFV.

FIGURE 2.9 Define components in databank HYSYS.

30 PART j 1 Basics of Process Simulation

FIGURE 2.10 Define thermodynamic package.

FIGURE 2.11 Defining crude oil in Oil Manager of Aspen HYSYS.

 Registration of New Components Chapter j 2 31

FIGURE 2.12 Add assay in Oil Manager.

FIGURE 2.13 Selection of assay data type.

32 PART j 1 Basics of Process Simulation

FIGURE 2.14 Editing assay and input of assay information.

FIGURE 2.15 Input information of assay into assay table in Oil Manager.
 Registration of New Components Chapter j 2 33

Next, the user should select “Edit Assay” to key in the assay information
that is obtained from the laboratory results (see Figs. 2.14 and 2.15). Note that
liquid volume percent distilled versus temperature is first entered in the table.
Next, liquid volume percent distilled, which requires other properties, such as
density and molecular curve, is also included in the table (as shown in
Fig. 2.15).
Once the assay table is completed, information about other properties such
as bulk properties, molecular weight curve, light ends, density curve, and
viscosity curve can also be included. Fig. 2.16 shows the input of bulk
properties into the simulator. Besides, based on the given information, light
ends, molecular weight, API gravity, viscosity (cP) at 100
F, and viscosity (cP)
at 210
F are available; therefore, information about these properties is
included to estimate the crude oil properties accurately in the simulator.
However, in the event where the information is absent, the user can select the
option of “Not Used” in the Assay window. The simulator will then estimate
the properties based on the available information accordingly.
Note that the following information is required to estimate the crude oil
properties:
l Mass density
l Bulk viscosity at 100
F and at 210
F

FIGURE 2.16 Input of bulk properties in Oil Manager.

34 PART j 1 Basics of Process Simulation

Meanwhile, the other optional properties are recommended to be included.

These include the following:
l Molecular weight curve
l Light ends
l Density curve
l Viscosity curve
Figs. 2.16e2.20 show the input of bulk properties, light ends, molecular
weight, API gravity, viscosity (cP) at 100
F, and viscosity (cP) at 210
F.
Once all the information is included into the simulator, the assay can be
determined by a click on “Calculate” (see Fig. 2.21). This has shown that the
assay is ready to generate pseudocomponents in the following step.

Step 2: Generate PseudocomponentsdCreate Cut and Blend When more

information is provided to the simulation software, more accurate properties of
the crude oil assay can be generated. In Aspen HYSYS, blend and cut func-
tions of the assay are required to generate the pseudocomponents. Fig. 2.21
shows the blend of assay to generate the general presentation of the whole
curve. Next, the calculated blend is required to add into cut function
(Fig. 2.21). After the blend is added (Figs. 2.22 and 2.23), the array is ready to
perform cut function.

FIGURE 2.17 Input of light ends in Oil Manager.

 Registration of New Components Chapter j 2 35

FIGURE 2.18 Input of molecular weight curve in Oil Manager.

FIGURE 2.19 Input of density curve in Oil Manager.

36 PART j 1 Basics of Process Simulation

FIGURE 2.20 Input of viscosity curves (A) at 100
F (B) at 210
F in Oil Manager.
 Registration of New Components Chapter j 2 37

FIGURE 2.21 Generating the blend based on the input assay.

FIGURE 2.22 Add calculated blend into the simulator.

38 PART j 1 Basics of Process Simulation

FIGURE 2.23 Selection of option for cuts.

In Aspen HYSYS, three types of cut, which are “Auto Cut,” “User Ranges,”
and “User Points” are provided (see Fig. 2.23). Note that “Auto Cut” option is
based on the values specified internally to determine the cut; “User Ranges”
specified boiling point ranges and then number of cuts per range; and “User
Points” specified cut points that are proportioned based on internal weight
scheme (Fig. 2.23).
Once the blend and cut are ready, the pseudocomponents can be deter-
mined. The pseudocomponents that represent the characteristics of the oil will
be generated. To view the generated oil information, click at tabs “Tables,”
“Composite Plot,” and others as well. Figs. 2.24 and 2.25 show the information
of oil. Note that in Fig. 2.25, both information of calculated oil (red) and input
of user (green) can be viewed clearly. Note that both curves should be
superimposed with each other when the calculated oil is very similar with the
input oil information.

Step 3: Install the Oil in the Flowsheet At this stage, the oil is well defined.
For the oil to be used in the simulation, it has to be installed with the fluid
package (Fig. 2.26). The pseudocomponent information can then be included
into the flowsheet via create stream with a defined composition. If the oil
information is not installed in the fluid package, the oil composition will not
exist in the flowsheet. Alternatively, the oil can be added as hypothetical
components as discussed in the previous section.
Next, to view the information in simulation environment (Fig. 2.27), click
on the “Crude Oil,” which is defined previously. Note that the composition of
the hypothetical components will be included in the stream. In the event where
the oil composition is not included in the “Crude Oil,” the stream should be
redefined based on the previous steps.
 Registration of New Components Chapter j 2 39

FIGURE 2.24 Component physical properties of calculated oil.

FIGURE 2.25 Composite plot of calculated oil versus the input oil information [calculated oil
(red) and input of user (green)].
40 PART j 1 Basics of Process Simulation

FIGURE 2.26 Install oil in fluid package and stream name.

FIGURE 2.27 Install oil in the flowsheet and view the stream composition.
 Registration of New Components Chapter j 2 41

FIGURE 2.28 Define stream.

When “Crude Oil” stream is ready, stream properties (e.g., temperature,

pressure, and flowrate) are included as shown in Fig. 2.28. Next, the crude oil
is heated up via heater in simulator. Setting of heater and heated crude oil are
shown in Fig. 2.29.

Example 2.4 Crude Oil Registration in PRO/II

To model crude oil in PRO/II, the oil needs to be defined based on its char-
acteristics via assay characterization. Based on the laboratory results, the
characteristics of the crude oil are included in PRO/II library and hypothetical
components. This involves the similar steps shown in Example 2.3.
An example of registration of crude oil is created based on information
provided in Table 2.2, but the thermodynamic method selected is Soavee
RedlicheKwong. In PRO/II, the user is required to define light ends compo-
nents first prior to modify the assay characterization data. Fig. 2.30 shows
components required for this example. In terms of thermodynamic method,
SoaveeRedlicheKwong is selected (Fig. 2.31).
Next, modify the assay Primary TBP Cutpoints Definition based on the
feed data (Fig. 2.32). Make sure the minimum temperature for the first interval
is below the temperature of the initial point of distillation boundaries value.
Referring to the feed data, initial and end point boundaries value are set at 5%
and 95%, respectively (Fig. 2.33). Besides, the user is required to define assay
and light ends data including distillation test, percentage distilled, temperature,
42 PART j 1 Basics of Process Simulation

FIGURE 2.29 Heat up crude oil via heater: (A) setting of heater and (B) setting of stream
properties of heated crude oil.
 Registration of New Components Chapter j 2 43

TABLE 2.2 Information of Crude Oil

(a) Bulk Properties

Bulk Crude Properties Reference

Molecular weight 300
API gravity 48.75

(b) Light Ends Liquid

Light Ends Liquid Volume Percent Distilled

i-Butane 0.19
n-Butane 0.11
i-Pentane 0.37
n-Pentane 0.46

(c) True Boiling Point Distillation Assay

Liquid Volume Percent Distilled Temperature (o F) Molecular Weight

0.0 80.0 68.0
10.0 255.0 119.0

20.0 349.0 150.0

30.0 430.0 182.0
40.0 527.0 225.0
50.0 635.0 282.0
60.0 751.0 350.0
70.0 915.0 456.0
80.0 1095.0 585.0

90.0 1277.0 713.0

98.0 1410.0 838.0

(d) API Gravity Assay

Liquid Volume Percent Distilled API Gravity

13.0 63.28
33.0 54.86
57.0 45.91

Continued
44 PART j 1 Basics of Process Simulation

TABLE 2.2 Information of Crude Oildcont’d

(d) API Gravity Assay

Liquid Volume Percent Distilled API Gravity

74.0 38.21
91.0 26.01

(e) Viscosity Assay

Liquid Volume Percent Distilled Viscosity (cP) 100o F Viscosity (cP) 210o F
10.0 0.20 0.10
30.0 0.75 0.30
50.0 4.20 0.80
70.0 39.00 7.50
90.0 600.00 122.30

FIGURE 2.30 Define components for the light ends.

 Registration of New Components Chapter j 2 45

FIGURE 2.31 Thermodynamic properties for crude assay.

FIGURE 2.32 Modify the assay characterization data.

46 PART j 1 Basics of Process Simulation

FIGURE 2.33 Specifying distillation initial and end boundaries value.

composition, and gravity data. Detailed steps for defining assay, flowrate, and
assay light ends data for crude oil are shown in Figs. 2.34 and 2.35.
Finally, generate the assay component output report and distillation curve
to view the profile of crude oil assay. Detailed steps are shown in Figs. 2.36
and 2.37.

FIGURE 2.34 Defining assay and flowrate for crude oil.

 Registration of New Components Chapter j 2 47

FIGURE 2.35 Specification of total light ends flowrate and compositions of components.

FIGURE 2.36 Generate assay component output report.

48 PART j 1 Basics of Process Simulation

FIGURE 2.37 Distillation curve for defined crude oil assay.

FIGURE 2.38 Heating of registered crude oil.

A heat exchanger unit is added to the feed stream to preheat the registered
crude oil to 523.15K. Detailed steps of adding a heat exchanger is shown in
Fig. 2.38.

Exercise
Define the oil stream based on the properties given in Table E1. The oil is to be
heated to 100
C. Perform the simulation task using:
1. Aspen HYSYS
2. PRO/II
 Registration of New Components Chapter j 2 49

TABLE E1 ASTM D86 and properties of distillate oil

Properties Unit Distillate Oil

Mass flowrate kg/h 3.925  105


Temperature C 15
Pressure kPa 500

3
Density at 15 C kg/m 828

Assay basis Liquid volume

ASTM D86 0% C 5


ASTM D86 5% C 166


ASTM D86 10% C 226


ASTM D86 30% C 265


ASTM D86 50% C 283


ASTM D86 70% C 301


ASTM D86 90% C 330


ASTM D86 95% C 341


ASTM D86 100% C 359
Light ends Auto calculate
i-Butane, i-pentane, n-butane,
n-pentane, thiophene, m-mercaptan
Cut ranges Auto Cut

Thermodynamic properties SRK

SRK, SoaveeRedlicheKwong.

REFERENCES
AspenTech, 2015. Aspen HYSYS User Guide.
Schneider Electric, 2015. SimSci PRO/II v9.3.2 Reference Manual.