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PROCESS SIMULATION PROGRRAM

PETROVIETNAM OIL AND GAS GROUP
Process simulation programs can be divided into two basic
PETROVIETNAM UNIVERSITY
types:

Sequential-modular programs: in which the equations describing each

process unit operation (module) are solved module-by-module in a
Chemical Engineering Plant Design
stepwise manner. Iterative techniques are then used to solve the
problems arising from the recycle of information.
Process simulation program Simultaneous programs: in which the entire process is described by a
set of equations, and the equations are solved simultaneously, not
stepwise as in the sequential approach. Simultaneous programs can
Lecturer : Duong Chi Trung, PhD simulate the unsteady-state operation of processes and equipment,
Email : trungdc@pvu.edu.vn
can give faster convergence when multiple recycles are present.
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PROCESS SIMULATION PROGRRAM PROCESS SIMULATION PROGRRAM

Simulation packages The structure of a typical simulation program

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PROCESS SIMULATION PROGRRAM PROCESS SIMULATION PROGRRAM

Simulation program consists of
1. A main executive program that controls and keeps track of the flow-sheet
calculations and the flow of information to and from the subroutines.
2. A library of equipment performance subroutines (modules) that simulate the
equipment and enable the output streams to be calculated from information on the
inlet streams.
3. A data bank of physical properties. The collection of the physical property data
required for the design of a particular process and its transformation into a form
suitable for a particular flow-sheeting program can be very time-consuming.
4. Subroutines for thermodynamics, such as the calculation of vapour-liquid
equilibrium and stream enthalpies.
Reactor
Modelling of real industrial reactors - the most difficult step in process simulation. It is
usually easy to construct a model that gives a reasonable prediction of the yield of
main product
In the early stages of process design, the simulator library models are usually used
with simplistic reaction models that give the design engineer a good enough idea of
yields and enthalpy changes to allow design of the rest of the process.
If the design seems economically attractive, then more detailed models can be built
and substituted into the flow-sheet.

5. Sub-programs and data banks for equipment sizing and costing. Process
simulation programs enable the designer to consider alternative processing schemes,
and the cost routines allow quick economic comparisons to be made. Some programs
include optimization routines
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REACTORS MASS BALANCE IN REACTIVE SYSTEMS

Conversion reactor
A conversion reactor requires a reaction stoichiometry and an extent of • Extent of reaction ε
reaction, which is usually specified as an extent of conversion of a limiting
reagent.

No reaction kinetics information is needed, so it can be used when the

kinetics are unknown (which is often the case in the early stages of design)
or when the reaction is known to proceed to full conversion.

Conversion reactors can handle multiple reactions, but care is needed in • ni = actual moles of species “i”
specifying the order in which they are solved if they use the same limiting • nio= initial moles of species “i” fed
reagent.
• ε = extent of reaction
• νi = “reactant/product coefficient of species “i”
• - for reactants
• + for products
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REACTORS REACTORS
Conversion reactor
• Extent of reaction ε
Example:

Feed to a continuous reactor consists of 100 mol/s of

nitrogen, 300 mol/s of hydrogen, and 1 mol/s of argon

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REACTORS
Equilibrium reactor
An equilibrium reactor finds the equilibrium product distribution for a specified
set of stoichiometric reactions. Phase equilibrium is also solved.
Engineer can enter the outlet temperature and pressure and let the reactor
model calculate the duty needed to reach that condition, or else enter a heat
duty and let the model predict the outlet conditions from an energy balance.
An equilibrium reactor only solves the equations specified, so it is useful in
situations where one or more reactions equilibrate rapidly while other
reactions proceed much more slowly.
Example: steam reforming of methane to hydrogen (water-gas-shift reaction
between water and carbon monoxide equilibrates rapidly at temperatures
above 450°C, while methane conversion requires catalysis even at
temperatures above 800 °C.)
REACTORS
Gibbs reactor
The Gibbs reactor solves the full reaction equilibrium of all species in the
component list by minimization of the Gibbs free energy, subject to the
constraints of the feed mass balance and either isothermal or adiabatic
operation.
The Gibbs reactor is very useful when modelling a system that is known to
come to equilibrium, in particular, high-temperature processes involving
simple molecules.
Gibbs reactor less useful when complex molecules are present, as these
usually have high Gibbs energy of formation; consequently, very low
concentrations of these species are predicted unless the number of
components in the model is very restricted.

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REACTORS REACTORS
Continuous stirred tank reactor (CSTR) EXAMPLE 1
Plug flow reactor (PFR) 1. When heavy oils are cracked in a catalytic or thermal cracking process, lighter
hydrocarbon compounds are formed. Most cracking processes on heavy oil feeds
Modelling real reactors form products with carbon numbers ranging from two to greater than twenty. How
does the equilibrium distribution of hydrocarbon compounds with five carbons (C5
Industrial reactors are usually more complex than the simple simulator library
compounds) change as the temperature of the cracking process is increased at
models. Residence time distributions of real reactors can be determined by
200kPa?
tracer studies, and seldom exactly match the simple CSTR or PFR models.

Combination of library models can be used to model the reaction system. For
example, a conversion reactor can be used to establish the conversion of
main feeds, followed by an equilibrium reactor that establishes an equilibrium
distribution among specified products

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REACTORS SIMPLE CONCEPT DESIGN OF A NEW PROCESS

EXAMPLE 2 EXAMPLE
In an autothermal reforming process, 1000 kmol/h of methane at 20 °C is There is a requirement to produce 3.5 tons⋅h−1 of styrene. Using the Aspen HYSYS
compressed to 10 bar, mixed with 2500 kmol/h of saturated steam and reacted with simulation, make a simple concept design of this process.
pure oxygen to give 98%conversion of the methane. The resulting products are
STEP
cooled and passed over a medium-temperature shift catalyst that gives an outlet
composition corresponding to equilibrium at 350 °C. 1. Analysis of Materials and Chemical Reactions
i) How much heat is required to vaporize the steam? 2. Selection of Technology
ii) How much oxygen is needed?
iii) What is the temperature at the exit of the autothermal reforming reactor? 3. Data Analysis
iv) What is the final molar flow rate of each component of the synthesis gas? 4. Starting Simulation

5. Process Flow Diagram and Preliminary Simulation

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PROCESS SIMULATION IN AN EXISTING PLANT PROCESS SIMULATION IN AN EXISTING PLANT

Chemical engineers are concerned not only with the design of new processes, unit STEP
operations and plants but also with the solution of problems in existing plants.
1. analysis of the process scheme and syntheses of a simulation scheme,
Finding solutions for operational malfunctions, minimizing energy losses and energy
2. obtaining input data from the records of process operation and technological
consumption, increasing process efficiency, minimizing the loss of raw materials, and
documentation,
utility consumption and, in general, with process optimization are very frequent tasks
of chemical engineers. 3. selection of an appropriate property method for the process simulation,

Process simulation is a powerful tool enabling the optimization of an existing process 4. creation of the simulator flow diagram,
at relatively low cost. 5. generation of the simulation results,

6. results evaluation and comparison with real data recorded, and

7. scenarios for suggested changes

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