CHEM4005 1 Aspen HYSYS Aplication Rev2

Aspen-HYSYS Simulation
Reactions and Reactors
Reaction order
When entering the reaction kinetics in the basis

environment, note that, in general, the reaction orders
of the components are NOT the same as their
stoichiometric coefficients.
Use the powers on the basis (concentration, mole
fraction, etc.) for the actual reaction kinetics
specified or taken from the literature. For example if
the rate is proportional to CA0.5 then the basis is
concentration and the order for component A is 0.5
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CHEM4005-Ahmed J. Ali/2009 1
Library Reaction
Components
When a Library Equilibrium Reaction is selected, all of its constituent components are
automatically added to the Reaction Manager. You can then use the components in the Rxn
Components group of the Reaction Manager to define other reactions. Library reactions
can be installed prior to the addition of components to the case. You are not required to add
components using the Component List property view or Reaction Manager.
To add a Library reaction, do the following:
1. From the Reaction Manager, click the Add Rxn button in the Reactions group.
2. Highlight Equilibrium from the Reactions property view and click the Add Reaction
button.
3. Move to the Library tab of the Equilibrium Reaction property view and select a
reaction from the Library Equilibrium Rxns group.
4. Click the Add Library Rxn button. All library information concerning the reaction is
transferred to the various tabs of the Equilibrium Reaction property view. The components
used by the reaction are now shown in the Rxn Components group of the Reaction 3
Manager.
Reactions in HYSYS
Conversion
Equilibrium
Hetrogeneous
Kinetic
Simple rate
Reactions in HYSYS
Conversion Reaction/
Stoichiometry Tab
Conversion Reaction/ Basis Tab
Conversion Reaction/
Basis Tab
Equilibrium Reaction
The Equilibrium Reaction computes the conversion for any number of
simultaneous or sequential reactions with the reaction equilibrium
parameters and stoichiometric constants you provide.
The Equilibrium constant can be expressed as follows:
Equilibrium Reaction
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Equilibrium Reaction/Basis Tab
The Keq Source group contains four radio buttons and a checkbox.
By selecting the appropriate radio button, you can select one of four options as
the Keq Source for the equilibrium reaction.
If the Auto Detect checkbox is selected, Aspen HYSYS automatically changes
the Keq Source, depending on the Keq information you provide. For example, if you
enter a fixed equilibrium constant, the Fixed Keq radio button is automatically
selected. If you later add data to the Table tab, the Keq vs. T Table radio button is 11
automatically selected.
Equilibrium Reaction / Keq Tab

Depending on which option was selected in the Keq Source group (from the Basis tab), the Keq
tab will display the appropriate information. The following table outlines each of the Keq
source options and the respective information on the Keq tab.
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Equilibrium Reaction / Keq Tab
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Equilibrium Reaction/Approach
Under certain process conditions, an equilibrium reaction may not, actually reach equilibrium. The
Equilibrium reaction set uses two types of approach, Fractional and Temperature, to simulate this
type of situation. You may select either one or both types of approaches for use in the simulation.
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Equilibrium Reaction/Approach
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Equilibrium Reaction/
Library Tab
The Library tab allows you to add pre-defined reactions from the Aspen HYSYS
Library. The components for the selected Library reaction are automatically
transferred to the Rxn Components group of the Reaction Manager.
When you select a reaction, all data for the reaction, including the stoichiometry,
basis, and Ln(K) parameters, are transferred into the appropriate location on the
Equilibrium Reaction property view. To access a library reaction, highlight it from
the Library Equilibrium Rxns group and click the Add Library Rxn button.
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Kinetic Reaction
To define a Kinetic Reaction, it is necessary to specify the forward Arrhenius Parameters
(the reverse is optional), the stoichiometric coefficients for each component, and the
forward (and reverse) reaction orders. An iterative calculation occurs, that requires the
Solver to make initial estimates of the outlet compositions. With these estimates, the rate of
reaction is determined. A mole balance is then performed as a check on the rate of reaction.
If convergence is not attained, new estimates are made and the next iteration is executed.
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Kinetic Reaction/Stoichiometry Tab
18
Kinetic Reaction/Stoichiometry Tab/
Thermodynamic Consistency
19

20
21
Stoichometery
22
Kinetic Reaction/Basis Tab
23
Kinetic Reaction/Basis Tab
24
Kinetic Reaction/Parameters Tab
25
26
27
Simple Rate Reaction

The Simple Rate Reaction is also similar to the Kinetic Reaction,
except that the reverse reaction rate expression is derived from
equilibrium data.
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Simple Rate Reaction/Stoichiometry Tab
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Simple Rate Reaction/Basis Tab
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Simple Rate Reaction/Parameters Tab
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Simple Rate Reaction/Parameters Tab
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Heterogeneous Catalytic Reaction
Aspen HYSYS provides a heterogeneous catalytic reaction kinetics
model to describe the rate of catalytic reactions involving solid
catalyst. The rate equation is expressed in the general form
according to Yang and Hougen (1950):
Since these types of reactions involve surface reaction together with

adsorption (and desorption) of reactants and products, the resulting
rate expression will be strongly mechanism dependent.
Consider the following the simple reaction:
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34
35
The rate constants kf, kr and Kk are all in Arrhenius form. You are
required to prove the Arrhenius parameters (preexponential factor A
and activation energy E) for each of these constants.
You may have to group constants, for example in Equation (5.16),
kf = k+ KAKB. You must take care in inputting the correct values of
the Arrhenius equation. Also note that no default values are given
for these constants.
The Heterogeneous Catalytic Reaction option can be used in both
CSTR and PFR reactor unit operations. A typical Reaction Set may
include multiple instances of the Heterogeneous Catalytic Reaction.
36
Heterogeneous Catalytic Reaction/Stoichiometry
When the Heterogeneous Catalytic Reaction is selected, the

following property view appears:
37
For each catalytic reaction, you must supply the

following information:
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Heterogeneous Catalytic Reaction/BASIS
The Basis tab for a catalytic reaction is shown below:
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Heterogeneous Catalytic Reaction/BASIS

On the Basis tab, the following parameters may be specified:
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Heterogeneous Catalytic Reaction/
Numerator Tab
The Numerator tab is specified in much the same way as
you would specify a typical Aspen HYSYS Kinetic
Reaction. The Numerator tab is shown below:
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Numerator Tab
You must supply the forward and reverse parameters of the
extended Arrhenius equation. The forward and reverse reaction rate
constants are calculated from these values. In addition to the rate
constants, you must also specify the reaction order of the various
components for both the forward and reverse reactions. This is done
by selecting the Components field of the Reaction Order cell matrix,
and selecting the appropriate component from the drop-down list
and entering values for the Forward and/or Reverse orders.
When specifying Forward and Reverse relationships it is important
to maintain thermodynamic consistency. For more information on
thermodynamic consistency see Section 5.3.4 - Kinetic Reaction,
Thermodynamic Consistency.
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Denominator Tab
43

Denominator Tab
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Summary of Reactions in HYSYS
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Reaction Sets
All Reaction Sets created within the Reaction Manager become available
for attachment to your reactor operations in the flowsheet. Reaction Sets
may contain more than one reaction. There is limited flexibility for the
mixing of reaction types within a Reaction Set. You can have Equilibrium
and Kinetic reactions within a single Reaction Set, but you must have a
distinct Reaction Set for conversion reactions.
Aspen HYSYS provides the Global Rxn Set, which contains all
compatible reactions that you have defined in the case. If you only add
Kinetic and Equilibrium reactions, or exclusively Conversion reactions to
the case, all reactions are active within the Global Rxn Set. However, if
you add an incompatible mix of reactions (i.e., Conversion and Kinetic),
only the type of reactions that are compatible with the first installed
reaction are active in the Global Rxn Set.
The same reaction can be active in multiple reaction sets. A new set can be 46
added from the Reaction Manager by selecting the Add Set button.
Types of reactors in HYSYS
HYSYS has six types of idealized reactor models

built in:
1. Conversion,
2. Equilibrium,
3. Gibbs,
4. Yield shift,
5. Plug flow, and
6. Continuous stirred tank (CSTR)
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General Types of reactors in HYSYS
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CSTR/General
The CSTR is a vessel in which Kinetic, Heterogeneous Catalytic, and Simple Rate
reactions can be performed
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Parameters Page
50
Parameters Page
51
Parameters Page
52
Parameters Page
53
Parameters Page
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Reactions Tab
55
Reactions Tab
Reaction Extents Radio Button
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Reactions Tab
Reaction Balance Radio Button
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Reactions Tab
Stoichiometry Radio Button
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Reactions Tab
Basis Radio Button
You can view the properties for a specific reaction by selecting the
reaction from the Reaction drop-down list, and its data appears in
the Basis group.
Changes can be made to the reaction rate parameters (frequency
factor, A, activation energy, E, and ), but these changes are
reflected only in the active reactor. The changes do not affect the
global reaction.
To return the global reaction values, select the appropriate Use
Default checkbox. For instance, if you have made a change to the
forward reaction activation energy (E), the Use Default E checkbox 59
is inactive. Select this checkbox to return to the global E value.
Rating Tab
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Rating Tab
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Rating
Tab
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Rating Tab
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Rating Tab
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Plug Flow Reactor
The Plug Flow Reactor (PFR), also known as the Tubular Reactor, generally
consists of a bank of cylindrical pipes or tubes. The flow field is modeled as plug
flow, implying that the stream is radially isotropic (without mass or energy
gradients). This also implies that axial mixing is negligible.
Notice that only Kinetic, Heterogeneous Catalytic, and

Simple Rate reactions are allowed in the PFR.
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Newtons Method
The default calculation process for solving the PFR is Newtons method. In this
method, the PFR is divided into segments (subvolumes) that behave like well-
mixed, stirred tank reactors.
For an adiabatic reactor in the solution step, the outer loop converges on enthalpy
and temperature, and the inner loop converges on composition.
To reduce the convergence time to solve the PFR, you can specify the reactor
outlet stream temperature and reactor duty to eliminate the outer loop calculation.
However, to model an adiabatic reactor, you must manually converge on the
outlet stream temperature.
In the inner loop, the program solves the outlet fluid composition for an assumed
.
value of outlet fluid temperature using a Newton strategy
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(PFR) Property View/Design Tab
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Parameters Page
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Parameters Page/Pressure Drop
Parameters Group
In the Pressure Drop Parameters group, you can select one of the available radio
buttons for the determination of the total pressure drop across the reactor.
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Parameters Page/Duty Parameters
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Heat Transfer Page
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Heat Transfer Page
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Heat Transfer Page
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Reactions Tab
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Reactions Tab
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Catalyst Data Group
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Details Page
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Stoichiometry Group
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Results Page/Basis Group
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Results Page/
Reaction Extents
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Reaction Balance
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Sizing Page
82
Tube Dimensions
83
Tube Packing
84
Performance Tab
85
Conditions Page
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CSTR Example
Following reaction take place in a process.

Compare performance of the CSTR and PFR for isotherm
reaction condition
C3H6O is base component
K K0 exp E
RT
rA kCA
UNIQUAC
First order reaction
based on
propylene oxide
K K0 exp E
RT
T@ Product = T@ Out
Tproduct=(Multiplier)*(Tout)+offset
We want : Tproduct=Tout
Multiplier=1 and offset=0

CHEM4005 1 Aspen HYSYS Aplication Rev2

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CHEM4005 1 Aspen HYSYS Aplication Rev2

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Aspen-HYSYS Simulation

Reactions and Reactors

When entering the reaction kinetics in the basis

Equilibrium Reaction / Keq Tab

Kinetic Reaction/Stoichiometry Tab

Kinetic Reaction/Stoichiometry Tab/

Kinetic Reaction/Basis Tab

Kinetic Reaction/Parameters Tab

Simple Rate Reaction

Simple Rate Reaction/Basis Tab

Simple Rate Reaction/Parameters Tab

Since these types of reactions involve surface reaction together with

Heterogeneous Catalytic Reaction

Heterogeneous Catalytic Reaction

When the Heterogeneous Catalytic Reaction is selected, the

Heterogeneous Catalytic Reaction

For each catalytic reaction, you must supply the

The Basis tab for a catalytic reaction is shown below:

Heterogeneous Catalytic Reaction/BASIS

Heterogeneous Catalytic Reaction/

Heterogeneous Catalytic Reaction/

HYSYS has six types of idealized reactor models

General Types of reactors in HYSYS

Notice that only Kinetic, Heterogeneous Catalytic, and

Parameters Page/Duty Parameters

Heat Transfer Page

Catalyst Data Group

Following reaction take place in a process.

C3H6O is base component

Multiplier=1 and offset=0

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