Department of Process Engineering

Master's degree in chemical engineering

Process Engineering Simulators Course 2022

Generally, chemical process engineers handle two types of tasks:

design of a new process and simulation of an existing process. These tasks can
to be simple or very complex. To solve some simple problems, calculate by hand
can be used. The advantage of manual calculation is a deeper understanding of
problem. However, in a problem, the solution to several thousand equations is
often necessary. Therefore, the manual calculation of these problems in real time is
practically impossible and the process simulators are an indispensable tool. Both
the design and simulation tasks require specific approaches. A product
chemical process design begins with a requirement for a product and goes through
different stages of design. A simulation task begins with a requirement for
process modification or optimization continues with an analysis of the existing state
the art.

The design and computer simulation test and adjust products in real time in
a virtual environment close to the real production constraints. The simulation of
processes allow industries, on one hand, to improve the efficiency and profitability of a
existing process and on the other hand to design and simulate a new production unit.

Figure 1: Units of ammonia

Definition of simulation

The simulation is defined as the representation of a physical phenomenon using

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Master's degree in Chemical Engineering

simple mathematical models allowing to describe its behavior. In other words, the
Simulation allows for the representation of different phenomena through mathematical models.
of mass, energy, and momentum transfer that occur in the
different unit operations.

Operating principles and role of simulators

The process simulators traditionally used in the industry can be considered

like knowledge models. They are based on mass balance equations and
of energy, equations of thermodynamic balances,...etc, and are capable of providing
the basic information for design. They are mainly used for design
new processes (sizing of equipment, analysis of operation for
different operating conditions, optimization), for the optimization of existing processes and
the evaluation of changes made to operational conditions. Before even discussing
of transformation operation models of matter, models are needed to predict the
physical properties of matter. This is why all these simulators have a base
thermodynamic data containing the properties of pure substances (molar mass,
boiling temperature under normal conditions, parameters of vapor pressure laws,
…).
This database is enhanced with a set of thermodynamic models that allow
to estimate the properties of mixtures.
Every industrial simulator for chemical processes is organized around the following module:

A database of pure substances and a set of methods to estimate the

properties of mixtures also called thermodynamic models.
A flowchart that describes the connections between the different
unit operations constituting the unit (PFD for Process Flow Diagram).
Calculation modules for the different unit operations containing the equations
related to their operation: chemical reactor, distillation column, column of
separation, heat exchangers, pressure losses, etc.
A set of numerical methods for solving the equations of models.
With this type of software, engineers can start from the data of pure substances.
present in the process and the process diagram, develop a process model
based on the pooling of the equations describing the different operations
unitary, reactions
chemical, the properties of substances and mixtures, which can also
communicate with other applications like Excel, Visual Basic, and Matlab,…

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Master's degree in chemical engineering

Process flow diagram (PFD)

A process flow diagram (PFD) is a graphical representation of a

chemical engineering process that shows the main flow path of the process. It does not
does not show the minor details of the process, but rather focuses on the equipment used,
the control valves and the other instruments present. It illustrates how the
main components of a processing plant interact with each other to
produce the desired effect. It is also effectively used in other sectors such as
business administration to understand how different sections of a company
can work efficiently to achieve their specific goals. Frank Gilbreth Sr.
was the first person to develop a flowchart in 1921, when he presented it to
the American Society of Mechanical Engineers (ASME).

Figure 2 Process flow diagrams (PFD)

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Master's degree in Chemical Engineering

The P&ID (Piping and Instrumentation Diagram)

A piping and instrumentation diagram (in English piping and instrumentation diagram or P&ID)
Process and instrumentation diagram, abbreviated P&ID, is a diagram that defines all the
elements of an industrial process. It is the most precise and complete diagram used by
the engineers for the description of a process. It is distinguished from the process diagram by
the addition of control elements, the reinforcements, the details on insulation and protection of
installations and the coordinate position of the installations in relation to each other. The
Installations as well as valves and control elements are described by symbols.

Figure 3 Piping and Instrumentation Diagram (P&ID)

Operating modes of simulators

There are two modes of operation in a simulator: static (or stationary) and
dynamic. Static simulators solve static equations that translate the
steady-state operation (at equilibrium), while dynamic simulators
allow to assess the evolution of variables over time based on the resolution of
systems of differential equations. Industrial simulators on thermodynamics
the most well-known worldwide are:

Statics: ASPEN PLUS (Aspen Technologies), Design II from (WinSim), HYSYS

(Hyprotech), PRO/II (Simulation Sciences), PROSIM
Dynamics: HYSYS (Hyprotech), ASPEN DYNAMICS (Aspen Technologies),
Design II of (WinSim), DYMSYM (Simulation Sciences Inc.)

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 Department of Process Engineering
Master's degree in Chemical Engineering

Dynamic simulators are set to replace steady-state simulators.

permanent. For example, HYSYS (Hyprotech) can switch from simulating a regime
permanent to that of a transitional (dynamic) regime with a single "click" of a button.

Every process cannot be simulated using these industrial simulators. Indeed, in the case of the
development of a new process, it is generally necessary to have one's own
simulator. The concept is the same: based on the thermodynamic properties of pure substances
involved in the operation and thermodynamic models, there is a resolution of the equations of
material and energy balance and the equilibrium relations constituting the model. The difference
comes from the fact that generally only the properties of the bodies present in the chemical process
considered are not detailed and the development environment is less user-friendly.
We will talk about a dedicated simulator (specific to a given process). It has the advantage of being able to have
a total mastery of how to write the model equations and solve them.

There are several chemical process simulation software on the market. We present
Below is a non-exhaustive list of the most used software worldwide: Among the
the most well-known simulation software includes Aspen HYSYS.

What is Aspen HYSYS Aspen?

HYSYS is a software for simulating and designing processing plants. It is designed by

the Canadian company Hyprotech, founded by researchers from the University of Calgary,
HYSYS V1.1 was released in 1996. In May 2002, AspenTech acquired and modified Hyprotech, which
HYSYS. Table 1 presents specialized software in chemical engineering.

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Master's degree in chemical engineering

Table 1: Specialized software in chemical engineering.

Mathematical modeling
A mathematical model consists of a series of equations developed with the aim of
describe the behavior of a given system (unit operation: phase separation,
component splitting, compression, expansion, heat exchange or others). These are
conservation equations of mass, energy, and momentum. These
Equations can be algebraic or differential.

Use of the simulator

The simulator can be used during the design of an industrial process in order to:

Establish material and energy balances of an industrial process.

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Master 1 in Chemical Engineering

Size the equipment for this process.

or well in monitoring the processes that are already installed in order to:

Readjust the operating parameters in case of change of

compositions of the diet or the operating conditions of certain
equipment.

Determine the performance of the equipment.

Types of models

Differential equations representing the material, energy, and quantity balances

movement
Empirical (heat and mass transfer coefficients, friction factors, the
most thermodynamic models, etc.)

Static and dynamic resolution of models (simulation)

Variety of numerical algorithms for solving systems of equations

differentials
Optimization algorithm.
Etc.

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Master's degree in Chemical Engineering

Figure 4 State variables.

Commercial simulators

The simulator can be used during the design of an industrial process in order to:

Establish mass and energy balances of an industrial process.

Size the equipment for this process.

Or in the monitoring of processes that are already installed in order to:

Readjust the operating parameters in case of change

compositions of the diet or operating conditions of certain
equipment.
Determine the performance of the equipment.

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Master's degree in chemical engineering

Figure 5 The advantages of process simulation.

Constituent elements of a process simulator

Figure 6 Elements of a process simulator.

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Master's degree in Chemical Engineering

Database

Among the reference databases:

Based DIIPR, about 15,000 chemical species and 50,000 mixture properties.
DREAM: 14000 liquid-vapor equilibrium 28 azeotropic point, 5600 liquid-liquid equilibrium
28500 activity coefficients, 5250 gas solubility.
Property server
Contains thermodynamic models, correlations and allows the selection of the model.
appropriate.
Model of a device
Mass balance equation, thermal balance equation 10 thousand nonlinear equations balance equation
constitutive.
The processor is the brain of the computer.
He is the one who organizes the data exchanges between the different components.
Interface
The computer displaying the results.

The different approaches used for calculation in the simulator

Classic sequential modular approach

This approach follows the charge flow in the units. (Pure simulation). It is the method the
more inductive, the resolution of the equations of the units of the modules takes place within the modules
even though the recycling and specification equations are solved separately.

Figure 7 Classic sequential modular approach.

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 Department of Process Engineering

Master 1 in Chemical Engineering

Global approach

Used for optimization, it serves to instantaneously solve a set of equations.

linear algorithm. All equations are solved simultaneously with respect to
the set of variables (unknown), this method simultaneously solves all of the
schemas in one.

Figure 8 Global Approach.

Hybrid approach

It is a simultaneous modular approach regarding the concept of a module, it appropriates the

speed of convergence of the equation-oriented approach. (Design problem).

Figure 9 Hybrid approach.

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 Department of Process Engineering
Master's degree in chemical engineering

Module-oriented and equation-oriented simulators

The fundamental aspect of process simulation is the identification of components.

elements whose assembly allows for building the model of the process. At the level
conceptual, and as a direct consequence at the digital level, two opposing approaches exist:
the so-called 'module-oriented' approach (MO) and the so-called 'equation-oriented' approach (EO).

The OM approach has been adopted by the majority of commercial simulators. Let's mention the most notable ones.
widely used: Aspen Plus, Chemcad, Aspen HYSYS, and Pro-Sim Plus.

In the OM approach, the basic element for building the process model is the model
unit operation called 'module'. This approach corresponds to the classical vision and
natural of the process that results from the arrangement of unit operations dedicated to a function
Precise such as reaction or separation. The user selects the elementary modules.
standardized from the simulator library, provides their parameters of
operation and sizing and relate them to each other by currents representing the
flow of matter, energy, and information circulating between the devices of the actual process. The
the process is then seen as a directed graph where the nodes are the modules and the arcs are the
currents. The simulation is carried out by sequentially calling the modules according to a list of
calculation that respects the flow direction of fluids in the process.

On the contrary, OE simulators, such as Aspen Dynamics or PROMS, are specifically

dedicated to the dynamic simulation of processes. These simulators primarily appear
like solvers for systems of algebraic and differential equations integrated into a
environment offering an advanced modeling language. They are indeed reputed to be more
effective on a digital level, as they are based on a holistic approach to problem-solving.
On the other hand, the model libraries of these simulators cannot completely satisfy the
technological diversity; it is up to the user to play the role of modeler by coding the
specific model of its process. In the OE approach, the element...

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Master 1 in chemical engineering

Figure 10 Simulator categories.

Modeling and simulation

Modeling is the act of building a model (pump, compressor, valve, etc.)
A simulation is the process of using a model to study behavior.
and the performance of a real or theoretical system.
In a simulation, models can be used to study the characteristics
existing or proposed system.
Purpose of modeling and simulation
Solve real-world problems safely and effectively
Provides an important analysis method that is easily verified, communicated and
comprise.
Provides valuable solutions by giving a clear overview of complex systems.
Risk-free environment
It provides a safe way to test and explore different (what if) scenarios. The effect of
changing personnel levels in a factory can be seen without halting production
danger. Make the right decision before making changes in the real world.

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Master's degree in chemical engineering

Save time and money

Virtual experiments with simulation models are less expensive and take
less time than experiences with real assets. Marketing campaigns can
be tested without alerting the competition or wasting money unnecessarily.
Visualization
Simulation models can be animated in 2D/3D, allowing for verification.
communicate and understand concepts and ideas more easily. Analysts and
engineers gain confidence in a model by seeing it in action and can clearly
demonstrate the results to management.
Overview of the dynamics
Unlike analyses based on spreadsheets or solvers, modeling
By simulation, it is possible to observe the behavior of the system over time, at any moment.
level of detail. Dynamic distillation column with change in flow/composition
of food.
Increased precision

A simulation model can capture much more detail than an analytical model.
offering increased accuracy and more precise predictions. However, accuracy is related to
the right simulation solution.

Concepts and characteristics of the HYSYS simulator

Basic concepts of the HYSYS simulator

HYSYS is an interactive simulation software that integrates event management.

driven): that is to say, at any moment, instant access to information is possible,
even though all new information is processed on request and the calculations resulting from it
flow automatically. Not only is any new information
treated upon arrival but it is propagated throughout the Flowsheet.

In the following, we define the main basic concepts and associated vocabularies, which are
used during the model construction stages in the HYSYS simulator.

Flowsheet: it is a set of objects 'FlowsheetElements' (currents of

material, energy, unit operations, operational variables) that make up all

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Master's degree in Chemical Engineering

or a part of the simulated process that uses the same database

thermodynamics "FluidPackage".

Fluid Package: it allows defining the chemical components present in the process
simulated and assigned them the chemical and physical properties contained in the database
data of pure substances.

It also allows for the definition of the thermodynamic models that will be used for the calculation of
properties of mixtures and to define the kinetics of the chemical reactions involved in
the process.

Process Flow Diagram: this diagram allows to visualize the currents and the
unit operations, represented by symbols in the "Flowsheet", as well as the
connectivity between streams, unit operations, and property tables
currents.
Workbook: it provides access to information on currents and operations
unitary in the form of a data table.
Desktop: it is the main area of HYSYS to visualize the windows during the
conception.
Propertyview: it contains the information describing an object (operation or current)
Simulation Case (file of simulation : it is the whole of the
FluidPackage, Flowsheets and

Flowsheet elements that make up the model.

Simulation environment

There are 5 development environments for manipulating and formatting information.

in the simulator:

Environment 'Basis Manager': this environment allows for the creation and modification of the 'Fluid
Package ».

Environment "OilCharacterization": it is used to characterize fluid types

oil tanker

Environment 'Main Flowsheet': it allows defining the topology of the main Flowsheet
from the simulation. It is used to place and define the different currents, unit operations
and "Sub-Flowsheets" which make up the simulated process.

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 Department of Process Engineering
Master's degree in Chemical Engineering

When the real system we wish to observe becomes too complex and
Many variables are at play, modeling is involved to manage and process.
the problems: a model is developed to try to account for the complexity of the
system while trying to reduce the number of parameters.

Figure 11 Flowchart for modeling and simulating a process.

The analysis of the system, modeling, and simulation constitute the three steps.
fundamentals of the study of the dynamic behavior of complex systems (process):
L’analyse du système consiste à définir les limites du système à modéliser, à identifier les
important elements as well as the types of bonding and interaction between these elements and to the
prioritize.

The modeling aims to represent a real object in the best possible way by one or more
models in mathematical form. Generally, during the development of the model,
three types of data are needed:

the chemical parameters (reactions, products formed, kinetics and

mechanisms)
the transfer parameters (matter, energy, momentum),
the hydrodynamics characterizing the equipment.

The simulation studies the behavior of a system. It allows, in particular, to study

the evolution of the system by varying one or more factors and comparing the values
calculated from the observed values.

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Master's degree in chemical engineering

General information about computer-aided design (CAD)

Computer-aided design is basically made up of the steps discussed earlier.

High, each scientific field has its own CAD software. In engineering of
processes, CAD brings together a good number of simulators that range from specialization to
robust and efficient process simulators include: Aspen Plus, Hysys, Chemcad,
Please etc... Thanks to CAD, virtual simulations can be done before proceeding to
the realization of a process. This technique is particularly interesting, given that
the economic and financial stakes of certain projects. The previously mentioned simulators
allow not only to simulate an entire process but also the different devices that
can contain a process. One can mention: distillation column, extraction, absorption,
chemical reactors, heat exchangers, etc.

Thermodynamics in HYSYS

Calculation procedure

Calculation procedures are often represented on a block diagram. These

Diagrams are procedural flowcharts.

How is it built?

Equations of state

Redlich-Kwong-Soave (SRK) and Peng-Robinson (PR)

Variant of the Van der Waals equation for non-polar light hydrocarbons
The two models are an improvement of the Redlich-Kwong equation of state.
Improvement of liquid-vapor equilibrium (VLE) prediction
Used for light non-polar hydrocarbons (C1-C4)
Used for heavy hydrocarbons (C5 and +)
Used for CO2, CO, and H2S (up to 25% by mole) in light hydrocarbons.
Used for N2 and H2 in light hydrocarbons
Up to 5000 psia
Critical point temperature to cryogenic temperatures
In the critical area, PR is the best
PR : T > -456 ºF (271 ºC) and P < 15,000 psia (100,000 kPa)
SRK: T > -225 ºF (143 ºC) and P < 5,000 psia (35,000 kPa)

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Master 1 in Chemical Engineering

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Master's degree in chemical engineering

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Master 1 in Chemical Engineering

Benedict-Webb-Rubin (BWR)

. General correlation using the constants (8 to 11) of the compounds

pures to better predict vapor phase equilibria
. Built for predicting the properties of mixtures
hydrocarbons (C4 and-) with N2, H2, and H2S.
. Temperature below 200 F
. Pressure less than 2000 psia
. Excellent for predicting the VLs for liquefied natural gas (LNG), the
synthetic natural gas (SNG) and liquefied petroleum gases (LPG)
. Utilise pour les séparations cryogéniques H2 et N2 du gaz naturel

Kabani-Banner Modification of SRK to improve the calculation of vapor-liquid equilibria.

liquid in water-hydrocarbon systems.
Lee Kesler Plöcker Represents well non-polar mixtures. Plöcker et al. Apply
The Lee-Kesler equation for mixtures is derived from the BWR equation.

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Master's Degree in Chemical Engineering

PRSV Peng-Robinson Stryjek-Vera allows for the treatment of moderately non-ideal systems.
It is used for alcohol-water systems and some alcohol-hydrocarbon systems.
Sour PR used as the calculation base PR We add the Wilson model API-Sour for better
assess the fugacity of the vapor. The Wilson model allows representing the ionization of
H2S, CO2 and NH3 in the aqueous phase. we use hydroprocessing loops, in the
processes containing acidic waters, in crude columns or in the various
processes involving acidic gases in the presence of water.
Sour SRKVoir Sour PR
Zudkevitch JoffeeModification of the Redlich-Kwong (RK) equation. It allows for better
predict the liquid-vapor equilibrium of hydrocarbon systems containing H2.

Non-ideal mixtures present significant problems during simulations. It is

so necessary to predict the non-ideal activity coefficients of the liquid phase and
the fugacity coefficients of the vapor phase.
It is a more empirical approach than the equations of state.
For ideal solutions, the coefficients will be 1. This case does not occur, so it is necessary to
obtain values for these coefficients.
The correlations are based on the excess Gibbs free energy, which represents the non
the ideality of a solution. The coupling of this technique with the Gibbs equation
Duhern allows for obtaining values of activity coefficients.
The oldest models like Margules and van Laar represent the excess less well.
and are therefore more limited in their application.
The new models such as Wilson, NRTL (Non random two liquid) and UNIQUAC
are more robust. However, they require more computing resources to
get a result but they give good results in the case of non-mixtures
ideals such as alcohol-hydrocarbons in diluted region.
In HYSYS, the binary coefficients come from the DECHEMA collection,
Chemistry Data Series.
16 000 coefficients binaires sont répertoriés. On utiliseces coefficients s’ilssont
known. Otherwise, they evaluated the coefficients using UNIFAC (Universal Functional)
activity coefficient) for the unknowns only.
Margules The first equation using the excess Gibbs free energy.
theoretical foundation for the model.
Van Laar The first equation using the excess Gibbs free energy with a
theoretical foundation. Very rapid calculation but with poor results with the
halogenated hydrocarbons and alcohols. Caution regarding the evaluation of multi systems
components. It tends to predict two liquid phases even if they do not exist.
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 Department of Process Engineering

Master 1 in Chemical Engineering

Wilson Proposed by Grant M Wilson in 1964 The first model of activity using the
local composition to derive the expression for the excess Gibbs free energy. An approach
thermodynamically consistent for predicting multicomponent mixtures. Represents
non-ideal systems except for electrolytes.

NRTL Non-random two liquid Proposed by Renon and Prousnitz in 1968 Extension of
Wilson uses statistical mechanics and liquid cell theory for the structure of
liquid. VLE, LLE and VLLE We can use it for dilute systems and for systems
alcohol-hydrocarbon.

UNIQUAC: Universal Quasi Chemical Proposed by Abrams and Prausnitz in 1975 Uses the
statistical mechanics the quasi-chemical theory of Guggenheim to represent the structure
VLE, LLE, and VLLE liquids We use it for mixtures containing water, alcohols, some
nitriles, amines, esters, ketones, aldehydes, halogenated hydrocarbons and the
hydrocarbons

Henry's Law Used when activity model and non-condensable CH4, C2H6, C2H4
(éthylène), C2H2 (acéthylène), H2, He, Ar, N2, O2, NO, H2S, CO2, CO.

The selection flowchart

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Master's degree in chemical engineering

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Master 1 in Chemical Engineering

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Construction of the PFD

The currents

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Material balance

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The valves

Note: For the calculation of a valve, it is necessary to specify either:

. the pressure drop,

. or the output pressure.
. or the output temperature

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General information about the software:

Types of HYSYS environment and toolbars:

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Master 1 in Chemical Engineering

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