Lecture 5

Modeling, Simulation and Optimization
for Chemical Engineering

for
CH3133- CC01 and CC02

Ho Chi Minh City University of Technology
Part II
Process Simulation
TABLE OF CONTENTS
Simulation methods
Software selection
Solution of model equation
Simulation study
Assumptions
Process Simulation
• Process simulation means solving
the equations of a process model
to find the values of the system
properties that are unknown
• These values tell us about the

effects of a process
Course:
Course: Modeling, Process Modeling
Simulation and Simulation
and Optimization | Lecture:
for Chemical Process Modeling
Engineering
Process Simulation
Why do Process Simulation?

Mimic / predict the behavior of a process system by mathematical models.
Chemical process simulation

‒ mimic operations in a chemical process
What-if evaluation / scenario analysis

‒ low cost, risk-free experimentation
Course:
Engineering
Process Simulation

Given partial information about a chemical process, use mathematical models to obtain all
the remaining information needed to describe the process fully.
• Input information:
‒ Process flow diagram (operation types and sequence)
‒ Equipment parameters (number of stages, size,
operating pressure, pressure drop, etc.)
‒ Process inputs (T, P, flows, etc.)
• Output information:
‒ Process outputs (T, P, flows, composition, phases, etc.)
Course:
Engineering
Process Simulation

Non-reactive process
Recycle
Gas
Ammonia Ammonia
Reactor Condenser
Outlet
Liquid
Ammonia
Course:
Engineering
Process Simulation

Reactive processes
Gas
Feed
Ammonia
Synthesis
Reactor
Ammonia
Reactor
Outlet
Course:
Engineering
ModelAssessmentsProcess Simulation
Example 1:
Simulation of a pump
Consider a pump to deliver fluid with the following conditions:
Suction side: Discharge side:
Fluid: Gasoline Pressure: 450 kPa
Flow: 100 kg/h Pump Efficiency: 70%
Pressure: 105 kPa
Temperature: 27oC
Simulate the pumping process and determine:
(1) power to pump the fluid, and (2) the temperature of fluid outlet
Course: Modeling, Simulation and Optimization for Chemical Engineering
ModelAssessmentsProcess Simulation
Example 1:
Since gasoline is a complex mixture of hydrocarbon, we are going to
simplify the problem by estimating the composition of the fluid as pure
octane, C8H18, instead.
We also need a to predict the thermophysical property of octane.
Here we usually use Peng-Robinson equation of state.
Alternatively, we can also build a simple models to predict the

thermodynamic properties of liquid octane.

Process Simulation
Example 1:
The process of pumping liquid
p2 = 450 kPa
Gasoline (octane) T2 = ?
m = 100 kg/h
p1 = 105 kPa
T1 = 27oC  = 70%
Wp = ?
From thermophysical properties model:  = 705 kg/m3

cp = 2.55 kJ/kg•K
Process Simulation
Example 1:
For liquid pumping, the power required:
Wp = VP/
= 69.91 kJ/h
From the enthalpy change:

Wp = mh
h = 0.6991 kJ/kg
Since h = cpT, then T = 0.27oC

Therefore T2 = 27.3oC
Simulation methods
Find the root of f(x) = x−5
Analytical solution:
f(x) = x−5 = 0
add +5 to both sides to get the answer x = 5
Numerical solution:
Let's guess x = 1: f(1) = 1 − 5 = −4; A negative number.
Let's guess x = 6: f(6) = 6 − 5 = 1; A positive number.
The answer must be between them.
Course:
Engineering
Simulation methods
• Many methods are used to solve the mathematical equations of models
providing exact solutions, but difficult or complex

Analytical
problems, can be soled manually
Simulation
Methods providing approximate solutions, but have sufficient
Numerical accuracy for engineering problem, cannot be
solved manually
Course:
Engineering
Software
Software Selection
selection
• To solve the mathematical equations with fast speed, software /
programming languages are used.
Availability • With passage of time improved softwares/ languages

are available
• Commercial Packages needs to be purchased or use

Cost open source things
Software
Selection
Parameters Trained
• Any person is available who can use
• Sometimes users deny a preferred software just
Personnel because he does not know that software
• Chosen software can serve or not your purpose

Suitability • Flexible in use, like solve algebraic, differential
equations etc.
Course:
for Chemical Strategy for
Engineering
Simulation
Solution of model equations
• The mathematical equations / model are coded using the syntax of
programming language
• Equations are solved using the codes and methods to solve the
equations are coded separately
• User defined variables must be defined in limits only, no extra input

must be provided
Course:
Engineering
Simulation
Model validation
• Solving the model does not mean that the model has been developed successfully
• It is important to estimate various parameters using the model and compare them
with experimental data
• A satisfactory agreement between the experimental data and model prediction is

called ‘model validation’
• A model is ready to use for simulation studies only after successful validation
• Some parameters needs to be used as these adjust the models near to the
experimental data
Course:
Engineering
Simulation
Simulation study
• Model is used several times with an aim to study the effect of
operating parameters on the performance of the process
• The optimum operating conditions can also be determined

• Results can be presented in various ways either using the simulation
software or external software to process the data
Course:
Engineering
Simulation
How Does Aspen HYSYS Work?
Thermodynamic models are used to represent

the phase equilibrium behavior and energy level
of pure compound and mixture systems.
Course:
for Chemical Fluid Packages
Engineering
Can We Believe Simulation Results?
In many cases, simulation results DO NOT reflect

what is really happening in a plant
WHY?
• Improperly selected thermodynamic models
• Inadequate model parameters
• Incorrect hypothetical components generation
• Problems with plant data consistency
Course:
Engineering
Different Models - DifferentPhase Behavior
Example:
• A mixture of Ethane and Propane at 30 atm
• The PR Equation of State most closely represents the true phase behavior of the system
• Peng Robinson EOS • Vapor Pressure model • NRTL Ideal

• Dew point 50.1 C • Dew point 54.3 C
• Good predictions at
low pressures
Course:
Engineering
Thermodynamic Models in Aspen HYSYS
Aspen HYSYS contains over 30 thermodynamic models

• Equations of State
• Activity Coefficient Models
• Vapor Pressure Models
• Semi-Empirical Models
• Specialty Models
– Steam Tables
– Amines Package
– Clean Fuels Package
– Glycol Package
– OLI
– Neotec Black Oil
– Infochem Multiflash
– etc.
Course:
Engineering
Equation of State
• Peng-Robinson (PR)
– Most enhanced model in Aspen HYSYS
– Largest applicability range in terms of T and P
– Special treatments for some key components
– Largest binary interaction parameter database
• PRSV
– Modified PR model
– Better representation of vapor pressure of pure components
and mixtures
– Extends applicability of the original PR model to moderately
non-ideal systems
• SRK
– Modified RK model
– Can provide comparable results to PR in many cases, but
with a lot less enhancement in Aspen HYSYS
Course:
Engineering
Equation of State
• PR-Twu
• SRK-Twu
• Twu-Sim-Tassone (TST)
– Modified equations of state models for hydrocarbon systems-non
ideal systems (used for glycol package)
• Generalized Cubic Equation of State (GCEOS)

– Provides a framework which allows users to define and implement
their own generalized cubic equation of state including mixing rules
and volume translation
Course:
Engineering
Equation of State
• MBWR
– Modified BWR model
– Having 32 parameters, this model works extremely well with a number of
pure components within specified T and Pranges
• Lee-Kesler-Plöcker
– Also a modified BWR model
– Can be used for non-polar substances and mixtures
• BWRS
– Modified BWR to handle multi components
– Requires experimental data
• Zudkevitch Joffee
– Modified RK model with better prediction of VLE for hydrocarbon systems,
and systems containing hydrogen
• Kabadi-Danner
– Modified SRK model with the enhancement to improve the VLE calculations
for H2O-hydrocarbon systems, particularly in dilute regions
• Sour PR/Sour SRK
– Used for sour water systems containing H2S, CO2, and NH3 at low
to moderate pressures
Course:
Engineering
Vapor Pressure Models
• Modified Antoine Model

– Applicable for low pressure systems that behave ideally
• Braun K10 Model

– Strictly applicable to heavy hydrocarbon systems at low pressures
• Esso K Model
– Also strictly applicable to heavy hydrocarbon systems at low pressures
Course:
Engineering
Semi-Empirical Models
• Chao-Seader model
– Applicable to hydrocarbon systems in the range of T=0-500C,
and P<10,000 kPa
• Grayson-Streed model
– An extension to the Chao-Seader model with special
emphasis on H2
– Recommended for heavy hydrocarbon systems with high H2
content, such as hydrotreating units
Course:
Engineering
Specialty Models
• Glycol Package
– For accurate representation of TEG circulation rates, purities
of lean TEG, dew points and the water content of the gas
stream used in natural gas dehydration process
• Clean Fuels
– For systems containing thiols and hydrocarbons
• OLI
– For electrolyte systems
Course:
Engineering
Glycol Package
• Based on TST Equation of State

– Internally combines the equation of state with an interaction coefficients
method (NRTL) and …
– … Some proprietary modifications
– Adequately predicts phase equilibrium systems containing TEG and water.
• PR
– Still applicable because of its internal fit of BIP’s to accurately predict
natural gas dehydration absorbers and TEG solutions regeneration.
– But was giving strange behavior outside normal gas dehydration operating
conditions.
– Use PR for MEG and DEG
Course:
Engineering
Specialty Models
• Amines Models
– For modeling sour system sweetening processes using
amines (DEA, TEA, MEA, MDEA, DGA and DIPA)
• Steam Table Models

– ASME Steam – ASME 1967 Steam Tables
– NBS Steam – NBS 1984 Steam Tables
Course:
Engineering
Amines Models
• Amine Package
– Only applicable to the systems containing specified amines
in fixed amine concentration, temperature, and pressure
ranges
• DBR Amine Package

– Incorporates the latest AMSIM version 7.2 from
Schlumberger through COMThermo
• Kent Eisenberg – Based on regression to experimental data
• Lee Mather – Based on stronger thermodynamic foundation: recommended
• Solvents: DEPG
Course:
Engineering
Aspen HYSYS Recommendations
Oil & Gas Applications
• Hydrocarbon systems – PR, SRK or any other EOS*
• Hydrate inhibition – PR (special fit of BIP)
• Natural gas dehydration with TEG – Glycol package
• Sour gas sweetening with amines
• Utility systems using H2O – Steam Table
Course:
Engineering
Aspen HYSYS Recommendations
Refining Applications
• Hydrocarbon systems up to distillate range hypo-

components – PR, SRK or any other EOS*
• Vacuum columns – GS, PR or BK10
• Sour gas sweetening with Amines
• Sour water treatment process – Sour PR/SRK
• Clean fuels for sulfur components and hydrocarbons
• High H2 content systems – GS, PR
• Utility systems using H2O – Steam Table
Course:
Engineering
Sour PR or Sour SRK
• Combines the Equation of State with

the API Sour Model (Wilson)
• Will accurately predict desorption of H2S,
NH3 and CO2
from sour waters
• The only limitation is that it does not
report pH or any ionic
species in water solution, i.e., CO2, not
CO3=, etc.
• Takes into account any change in acidity
of water solution, i.e., the addition of
NaOH
Course: Course:
to the
Modeling, Process
systemModeling
Engineering
General Recommendation
Course:
Engineering
• Use BWRS, GCEOS, Glycol Package, Kabadi-Danner, Lee-

Yes Kesler-Plocker, MBWR, Peng-Robinson, PR-Twu, PRSV, Sour
High Pressure SRK, Sour PR, SRK, SRK-Twu, or Zudkevitch-Joffee.
(> 10 bar)
No • Use Chien Null, Extended NRTL, General NRTL, Margules,
NRTL, UNIQUAC, van Laar or Wilson.
Course:
Engineering
Yes • Use Braun K10, Antoine or Esso Tabular if there are no light
hydrocarbons
Vacuum
Conditions
• Use Chao-Seader, Peng-Robinson, SRK
No • If the system contains high concentrations of Hydrogen or Water
use Grayson Streed.
• If water solubility in the hydrocarbon phase or hydrocarbon
solubility in the water phase is important, use Kabadi-Danner.
Course:
Engineering

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Modeling, Simulation and Optimization

for Chemical Engineering

CH3133- CC01 and CC02

Solution of model equation

• These values tell us about the

Why do Process Simulation?

Chemical process simulation

What-if evaluation / scenario analysis

Why do Process Simulation?

Why do Process Simulation?

Why do Process Simulation?

Alternatively, we can also build a simple models to predict the

Course: Modeling, Simulation and Optimization for Chemical Engineering

From thermophysical properties model:  = 705 kg/m3

From the enthalpy change:

Since h = cpT, then T = 0.27oC

Find the root of f(x) = x−5

• Many methods are used to solve the mathematical equations of models

providing exact solutions, but difficult or complex

Availability • With passage of time improved softwares/ languages

• Commercial Packages needs to be purchased or use

• Chosen software can serve or not your purpose

• User defined variables must be defined in limits only, no extra input

• A satisfactory agreement between the experimental data and model prediction is

• The optimum operating conditions can also be determined

Thermodynamic models are used to represent

In many cases, simulation results DO NOT reflect

• Peng Robinson EOS • Vapor Pressure model • NRTL Ideal

Aspen HYSYS contains over 30 thermodynamic models

• Generalized Cubic Equation of State (GCEOS)

• Modified Antoine Model

• Braun K10 Model

• Based on TST Equation of State

• Steam Table Models

• DBR Amine Package

• Hydrocarbon systems – PR, SRK or any other EOS*

• Hydrate inhibition – PR (special fit of BIP)

• Natural gas dehydration with TEG – Glycol package

• Sour gas sweetening with amines

• Utility systems using H2O – Steam Table

• Hydrocarbon systems up to distillate range hypo-

• Vacuum columns – GS, PR or BK10

• Sour gas sweetening with Amines

• Sour water treatment process – Sour PR/SRK

• Clean fuels for sulfur components and hydrocarbons

• High H2 content systems – GS, PR

• Utility systems using H2O – Steam Table

• Combines the Equation of State with

• Use BWRS, GCEOS, Glycol Package, Kabadi-Danner, Lee-

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