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1. INTRODUCTION
Computing packages that model the process units of chemical plants are introduced and
utilized to model highly integrated flowsheets commonly designed to achieve more
profitable operations. These packages are referred to as process simulators, most of
which are used to simulate potential processes in the steady state- that is, to determine
the unknown temperatures, pressures, and flow rates at steady state. Process simulators
are also used by the design teams to calculate heat duties, power requirements, phase
and chemical equilibria, and the performance of multistaged towers and reactors, among
other calculations.
Example 1
We are going to consider a simple example as the separation of ammonia and water. In
this example, a mixture of ammonia and water in the vapour phase, saturated at 250 psia
an containing 80 wt% ammonia, is passed through a condenser at a flow rate of 10000
lb/h, where heat is removed at the rate of 5.8 106 Btu/h. Its effluent is expanded to a
pressure of 100 psia and fed into a flash vessel, as shown in Figure 1. Neglecting the
heat loss from the equipment to the surrounding and the pressure drop in the condenser,
it is desired to determine the composition of the liquid stream leaving the separator.
Figure 1. Process simulated by using HYSYS.
Next, it will be shown in an abridged way the procedure followed to simulate this
process:
Whenever the liquid phase presents a behaviour ideal or slightly non-ideal, EOS could
be a good alternative. Among others, HYSYS allows to use the following EOS models:
• Peng Robinson: ideal (or close to ideal) L-V equilibria (especially for
hydrocarbons).
• SRK: ideal (or close to ideal) L-V equilibria
• Sour Peng Robinson and Sour SRK: ideal (or close to ideal) L-V equilibria
including polar species. Ions in solution should not be considered.
In HYSYS, a default reaction set, the Global Rxn Set, is present in every simulation. All
compatible reactions that are added to the case are automatically included in this set. A
reaction can be attached to a different set, but it also remains in the Global Rxn Set
unless you remove it. To create a reaction, click the Add Rxn Button from the reaction
Manager.
The following table describes the five types of Reactions that can be modelled in
HYSYS:
The following procedure will demonstrate the minimum steps required for:
Example 2
1. Within the component list, the following set of components are selected: CO,
H2O, CO2 and H2.
2. Within the fluid package, the Peng Robinson property package is selected.
3. Go the Reactions tab of the Simulation Basis Manager. The selected
components are present in the Rxn Component Group.
4. To install a reaction, click the Add Rxn button.
5. From the Reactions property view, highlight the Equilibrium reaction type
and click the Add Reaction button. The Equilibrium Reaction property view
appears.
6. On the Stoichiometry tab, select the first row of the Component column in
the Stoichiometry Info Table.
7. Select CO from the drop-down list. The Mole Weight column automatically
provides the molar weight of CO.
PROBLEM
Students have to enter a Conversion Reaction taken as a reference the water-gas shift
reaction and define a degree of CO conversion equal to 40% .
4. REACTORS IN HYSYS
The last four reactors are referred to as General Reactors. With the exception of the
PFR, all the reactor operations share the same basic property view.
PFR Reactor
The PFR generally consists of a bank of cylindrical pipes or tubes. The flow field is
modelled as plug flow, implying that the stream is radially isotropic (without mass or
energy gradients). This also implies that axial mixing is negligible.
CSTR Reactor
The CSTR is a vessel in which kinetics, heterogeneous catalytic, and simple rate
reactions can be performed. The conversion in the reactor depends on the rate
expression of the reactions associated with the reaction type. The inlet stream is
assumed to be perfectly mixed with the material already in the reactor, so that the outlet
stream composition is identical to that of the reactor contents. Given the reactor
volume, a consistent rate expression for each reaction and the reaction stoichiometry,
the CSTR computes the conversion of each component entering the reactor.
Gibbs Reactor
The Gibbs reactor calculates the existing compositions such that the phase and chemical
equilibria of the outlet streams are attained. However, the Gibbs reactor does not need to
make use of a specified reaction stoichiometry to compute the outlet stream
composition. The condition that the Gibbs free energy of the reacting system is at a
minimum at equilibrium is used to calculate the product mixture composition. As with
the Equilibrium reactor, neither pure components nor the reaction mixture are assumed
to behave ideally.
Equilibrium reactor
The Equilibrium reactor is a vessel which models equilibrium reactions. The outlet
streams of the reactor are in a state of chemical and physical equilibrium. The reaction
set which is attached to the Equilibrium reactor can contain an unlimited number of
equilibrium reactions, which are simultaneously or sequentially solved. Neither the
components nor the mixing process need to be ideal, since HYSYS can compute the
chemical activity of each component in the mixture based on mixture and pure
component fugacities.
Conversion reactor
The conversion reactor is a vessel in which conversion reactions are performed. You
can only attach reaction sets that contain conversion reactions. Each reaction in the set
proceeds until the specified conversion is attained or until a limiting reactant is
depleted.
The Yield Shift reactor unit operation supports efficient modelling of reactors by using
data tables to perform shift calculations. The operation can be used for complex reactors
where no model is available, or where models that are too computationally expensive.
Example 3
Consider again the water-gas shift reaction. Complete the following flowsheet
constituted by a mixer and an equilibrium reactor:
Evaluate the CO conversion and the heat flow in the reactor at the temperatures and
water/CO molar ratios listed in the next table:
C 6 H 7 N + 3H 2 ↔ C6 H 13 N
The assumed reactor conditions are 121 ºC y 44.82 bar. The volume occupied by the
liquid phase is 13.6 m3 (the reactor volume is 27.2 m3). The reaction kinetics are picked
such that the aniline conversion is close to 70%. The activation energy is 11111
cal/mol). The reaction rate is first order in the molar concentration (kmol/m3) of each of
the reactants:
⎡ 11111⎤
r (kmol / h.m3 ) = 1.0 x107 exp ⎢− C AnC H 2
⎣ RT ⎥⎦
The pure reactants are fed into the reactor in two fresh feed streams. The physical
property package used is UNIQUAC-Virial.
Evaluate the reactor volume that would lead to an aniline conversion higher than 80%.
Do the same by considering the reactor temperature and a reactor volume of 27.2 m3
(volume occupied by the liquid: 13.6 m3). What is the heat duty in both cases?
Example 5
The numerical case considered is the chlorination of propylene. There are two parallel
gas phase reactions. The first forms allyl chloride and HCl:
Reactions have a first-order dependence on the partial pressures of the reactants. The
reaction rates are given in lb-mol/h.ft3, pressure in atm, activation energy in cal/mol and
temperature in R:
(
r1 = 2.06 × 105 exp[− 15111 /( RT )]PC 3 PCl 2 )
r2 = (11.7 exp[− 3811 /( RT )]PC 3 PCl 2 )
The reactions must be specified as heterogeneous catalyst when the choice of the
reaction type is selected. The physical property package used is PRSV.
What is the propylene conversion with this configuration? What is the temperature of
stream out?
Evaluate the propylene conversion if the reactor length is twice and the operation is kept
adiabatic. What is the heat flow entering/coming from the reactor with this
configuration?
Evaluate the propylene conversion if the temperature of stream out is 200 ºC and the
reactor is 22 feet long? What is the heat flow entering/coming from the reactor?
Literature used
- Process Design Principles. Synthesis, analysis and evaluation. W.D. Seider, J.D.
Seader, D.R. Lewin, John Wiley & Sons, New York (1999).
- Plantwide Dynamic Simulators in Chemical Processing and Control, W.L. Luyben,
Marcel Dekker, Inc., New York (2002).
- ASPEN HYSYS 2006.5. Documentation. ASPEN technology, Inc. Burlington (2007).