Process simulation in Chemical Engineering 1

Chapter 1

Fundamentals of simulation
chemical processes

1.0 INTRODUCTION
The word simulation comes from the Latin simulatĭo, which means the action of simulating, that is,
to represent something, pretending or imitating what it is not, seen in this context, like the use of
simplified models to represent a specific process and thus be able to predict its
results. The simulation of chemical processes is naturally linked to the calculation of the
material, energy, and eventually momentum balances of a process, whose
structure and preliminary data of the teams that make it up are known, thus allowing
carrying out tasks such as analysis, evaluation, and obtaining estimated costs for various
viable and competitive alternatives for this process, as well as the evaluation and
optimization of an already established design for this process, in much shorter time periods
reduced. This is how process simulators have become the most important tool
important in the analysis and synthesis of chemical processes. Currently, there is
the existence of several efficient commercial simulators such as Aspen Plus, PRO II,
HYSYS and CHEMCAD, among others.

This chapter aims to outline the main descriptive aspects of a

Simulator suitable for the simulation of chemical processes, such as commercial simulators.
previously mentioned. Emphasis will primarily be placed on generic aspects y
structural, and not on programming principles or specific languages for development of
These programs. However, all the conceptual aspects that must be addressed will be covered.
to take into account for a successful development, both of a simulator in general and of a team or
specific process.

1.1 LEARNING OBJECTIVES

Once this chapter is completed, the student will be able to:

Understand, operate, and if necessary develop the basic structural components

corresponding to different types of chemical process simulators.
Establish differences between the various simulation methods.
Establish differences between the various types of simulators.
2 Chapter 1: Fundamentals of Chemical Process Simulation

1.2 CLASSIFICATION OF SIMULATION METHODS

We can consider the simulation task as one in which we propose certain values.
from the entry to the simulator or simulation program to obtain certain results or values of
output, such that the behavior of the real system can be estimated under those conditions.
Simulation tools can be classified according to various criteria, such as:

Whether the process is carried out in batches or continuously.

If the process involves time as one of its variables, that is to say, it is a
steady-state or dynamic process.
Whether it handles stochastic or deterministic variables, qualitative or quantitative, etc.

Tables 1.2.1 to 1.2.3 summarize the main characteristics of the classifications of the methods.
of simulation.

Table 1.2.1. Qualitative Simulation vs. Quantitative Simulation

Qualitative simulation Quantitative simulation

It is mainly aimed at the study of the numerical description of the

causal relationships and the temporal trends of a process's behavior, through the use of
qualitative aspects of a system, as well as that of a mathematical model of the same. To do this, we
propagation of disturbances through a process a the resolution of the equations of
given process. conservation, along with the constraint equations
that impose functional and operational aspects
Assign qualitative values to your variables, whether from the system.
absolute or relative to a reference value, such as
as signs (+, -, 0). Assign a numerical value to your variables, whether it is
absolute or relative to a reference one (as in the
It covers various fields such as case analysis of enthalpies.
trends, supervision and failure diagnosis, analysis
the interpretation of alarms, statistical control of Abarca mainly the simulations in state
processes, etc. stationary and dynamics.

1.2.2
Steady-state simulation Dynamic simulation

It involves solving the balances of a system without considering the time-dependent balances.
involve the time variable, so that the system represents the behavior of equipment.
of equations will want to study or reflect in the batch, or to analyze the evolution that
model the variations of the variables of manifest interest in the transient between two states
with the spatial coordinates (models a stationary for a piece of equipment or a complete plant.
distributed parameters); then it should be used In this case, the mathematical model will be
a system of differential equations constituted by a system of equations
partials (according to the number of ordinary differential coordinates whose differential variable is
spatially considered). Generally, in the case of parameter models over time
commercial simulators use models a uniforms. Otherwise, a resolution must be reached.
uniform parameters, that is, they do not vary with the system of differential equations with derivatives
time nor in some of the spatial coordinates. partials, covering both the coordinates
spatial like time.
 Process Simulation in Chemical Engineering 3

1.2.3. Deterministic Simulation vs. Stochastic Simulation.

Deterministic simulation Stochastic simulation

The one that uses a deterministic model, that is, the one that uses a stochastic model, that is,
that in which the equations depend on that in which certain variables will be subject to
parameters and variables known with certainty, of such uncertainty, that can be expressed by
form in which there is no uncertainty nor laws of probability distribution functions. In this
probabilities associated with them. if the model results will be associated with
a law of probability.

Finally, the simulation of discrete events must also be mentioned, in which there are variables.
of interest that do not have a continuous behavior. There are numerous processes that only
They can be simulated from this point of view, for example, the simulation or design of batch plants.
multiproduct or multipurpose, or both simultaneously, have characteristics that impose
a discrete model to contemplate certain events of interest.

This book will only cover matters related to quantitative and deterministic simulations.
generally of the stationary type.

1.3 TYPES OF CHEMICAL PROCESS SIMULATORS

This section will primarily discuss the three types of existing simulators, namely,
global simulators, modular sequential simulators and modular hybrid simulators
sequential-simultaneous.
The notion of a general or global simulator of chemical processes must be distinguished from a
simulation program for isolated operational equipment or units. A global simulator or
general presents many other problems in addition to data input/output issues and of the
model of the equipment, as happens with operational units simulation programs
isolated; in addition, problems such as the following arise:

The contemplation of a library or bookstore of individual process modules, for

to be able to simulate different operations or process units.
The calculations for estimating physicochemical properties, while it is true, it is not the
same to present the problem of a team processing a certain mixture that
propose a generalized system capable of simulating various separation processes,
regardless of the ideality or non-ideality of the mixtures. Therefore, it is done
the use of a generalized property estimation system that is useful is necessary
both for pure substances and for mixtures.

In short, there are many obstacles that must be overcome in order to design a simulator.
of general purposes. Within this context, it is very important to understand this
problematic to achieve a deeper understanding of how the main ones operate
commonly used commercial simulators for the simulation of chemical processes.

The following points will briefly describe the main structural aspects.
linked to the architecture of a typical chemical process simulation system.

Process simulators can be divided into the following types according to the philosophy under which
the mathematical model that represents the process to be simulated is proposed:
4 Chapter 1: Fundamentals of Chemical Process Simulation

Global or equation-oriented simulators.

Modular sequential simulators.
Hybrid simulators or sequential-simultaneous modular.

Table 1.3.1 shows a comparative analysis between the main classes of simulators.

Table 1.3.1. Comparative analysis of the two main types of simulators.

Global or equation-oriented simulators Modular sequential simulators

The mathematical model is proposed, which is based on simulation modules.

process of building a large system of independent equations that approximately follow the
algebraic that represents the entire set or the same philosophy as unit operations, is
plant to simulate. to say each team is modeled through a
specific model for it and also, the
The problem translates to solving a large system of information sense that matches the physical flow.
algebraic equations, which are generally not in the plant.
linear.
A mathematical model must be proposed for
The main problem of using a simulation module philosophy.
global or equation-oriented solution is the
convergence of the system and the consistency of the Each system of equations is solved with a
solutions that are found. methodology that is appropriate for it.

They can produce multiple solutions. Because the modules are oriented and
defined in a rigid way, it becomes impossible
If there are issues during the simulation, add additional constraints and/or variables.
It is difficult to assign the problem to a sector besides the analytical analytical expression of the
specific to the plant, o good to initialize optimization function, proceeding as
conveniently. if it were a black box, where things cannot be
manipulate the existing models.
It has a much higher convergence speed.
This approach assumes that the variables are known
As the system is designed to be equation-oriented, the input currents, that is, the supplies to
It is possible to incorporate the constraints of the equipment, and the currents must be calculated.
to define optimization problems in output form y the corresponding parameters of
directly, as it is only necessary to present the operation.
restrictions and the optimization function.
A flow order of the information must be established.

Basically, business process simulators are of the sequential modular type, which is why
every time a process flow diagram is assumed, a diagram is being specified that is
Know the information flow diagram (IFD). This diagram is mathematically a directed graph.
in which the nodes represent the equipment modules connected one to one through the
currents that link them, which are represented as directed arcs. Both the nodes and
information flows generally coincide with the teams and physical currents of the
plant, respectively. Figure 1 shows a generic process scheme and its respective
translation to the information flow diagram.
 Process simulation in Chemical Engineering 5

PFD DFI

Fig. 1. Process flow diagram vs. Information flow diagram.

At times it will be necessary to represent a real team from the plant through the
connection of several modules available in the module library of the simulator. In this case
It is unlikely to find stages in the module library of a commercial simulator.
like those of the process, for which one must think of a way to model the process trying to
reproduce the behavior of the same by using the available modules. If this were not
If possible, a specific simulator programming should be resorted to.

The next problem is to calculate all the currents and parameters of the plant.
solving the modules one by one in a logical sequence so that even with recycling
the desired solution can be obtained. For this, an appropriate iterative method must be used,
defining cutting currents through the tearing of the flowchart. The cutting currents are
those whose values must be initially assumed by the user for the purposes of generating
a series; whose terms are obtained iteration by iteration by solving the entire plant one by one
the modules, in an ordered and acyclic sequence. The convergence criterion will be met
when the difference between the corresponding values of two consecutive iterations is smaller
to a user-defined margin of error. In this case, the mass balances are satisfied and
energy, for which the simulation has finished. To determine the cutting currents, definitions are established.
the operations of tearing, partitioning, and sorting. The first emphasizes the
identification of the currents that must necessarily be assumed by the user, to
declare them as iteration variables. Through partitioning and sorting, it transforms the
cyclical sequence in an acyclic or linear one, so the sequence of equipment for the
iterative resolution procedure.

Finally, we need to mention the third option of simulators, the hybrid simulators.
effect, it is possible to propose the development of simulators by combining the modular strategy and the
oriented towards equations in such a way as to take advantage of the positive aspects of both methodologies
the maximum possible. To do this, a group of variables is selected on which to proceed
according to global philosophy, that is, they will be resolved simultaneously, while for the rest it
maintains the modular philosophy, that is, it is about finding an acyclic sequence that provides
for its calculation, in each iteration, the values of the variables to be solved simultaneously. It is due to
what this philosophy is also known as two-tier or two hierarchical levels, as it
work on one with the variables treated simultaneously, and on the other sequentially. Another
the name by which this approach is known is modular sequential-simultaneous.
6 Chapter 1: Fundamentals of Chemical Process Simulation

In order to understand a little more about the functioning of commercial simulators, we

we will dedicate, in the following sections of this chapter, to analyze with greater emphasis the
characteristics of sequential-modular simulators.

1.4 STRUCTURE OF A MODULAR SEQUENTIAL SIMULATOR IN STATE

STATIONARY
To understand the performance of a sequential modular simulator, it is necessary to know a little about
the structure and architecture of it. Among its functions or components, there are
differentiate the following:

The general logic of the simulator

A section responsible for the estimation of physicochemical properties.
A library of equipment modules.

1.4.1 General logic of the simulator

The general or central logic of the simulator's administration includes the following items:

A data entry system.

The general logic of management.
A data or result output system.

1.4.1.1 General Management Logic

She is responsible for managing the different processes that must be executed to achieve the
simulation of a given process. Some of its specific functions are shown below:

Process the flowchart.

Decide whether it can be solved in a linear sequence or if there are cycles.
Select which variables should be iterated over.
Determine based on the cutting currents the order in which they will be resolved.
teams.
Manipulate a bank of algorithms that allow for tearing, partitioning operations.
and ordering or sequence of resolution.
At the end of the iterative process according to the convergence criterion defined by the
user will proceed to stop the simulation process and store all values
converged (process currents and internal values or parameters of the equipment) in the
corresponding place, that is, a database administrator.
In case convergence is not achieved, the process must be stopped and the user must be informed of
its finding.
It may or may not take into account the program's interaction with other programs such as
word processors, spreadsheets, CAD (Computer Aided Design) programs
Manufacturing) or CAD (Computer Aided Design), among others.
 Process Simulation in Chemical Engineering 7

1.4.1.2 Data Input and Output Systems

They are a fundamental part of any simulator in general. It should be characterized by being flexible and
user-friendly, meaning it has an interface or window that allows both
introduce the data like the interaction in general with the simulator, in a pleasant way
pleasant for the user, regardless of their experience with the simulator.
The potential of this type of interfaces greatly facilitates the presentation of curves and
charts and access to specific information (equipment parameters, physicochemical data,
etcetera.

1.4.2 Physicochemical property estimation system.

It is a priority to have a system for estimating physicochemical properties in order to be able to perform
process simulations, regardless of the chemical nature of the substances
involved (pure substances, homogeneous mixtures, heterogeneous mixtures, ideal, non-ideal,
solids, liquids, gases, electrolytes, non-electrolytes, etc.) and the situation at hand (reactions,
phase equilibria, among others).
Generally, commercial simulators always have the option to allow the user to
introduction of their own correlations in the event that they find the methods inapplicable
what the simulator has. It is not the purpose of this text to give the student lessons on
thermodynamics of solutions, reacting systems, and phase equilibria, as it is understood
that the study of these topics is part of the work of their profession.

1.4.3 Equipment Modules Library

While it is true, the process equipment (heat exchangers, separation towers,

reactors, etc.) are responsible for the transformations that process streams undergo in
a determined process and constitute the machinery of the industrial plant.
A process simulator with a library of modules, which are representative of the
teams tend to replicate the behavior of the process teams in the plant and the
physical chemistry associated with these, generating the necessary transformations to achieve the
desired product. It is important to emphasize that in a simulator, the proper selection of the
specified variables and the operating parameters of the equipment, as well as their
Physical chemistry is the main cause of the slowness or speed of the convergence of calculations.
and the proximity with which the results simulate the behavior as closely as possible
real estate. Although many commercial simulators have an 'expert assistant'
almost automatic, for the selection of thermodynamic models for the prediction of the
properties, it is important to highlight that only the simulator user will know if what is
making sense, assuming hypotheses, selecting the levels of calculation and interpreting
the results obtained. The selection of the appropriate modules in a simulator for a
specific system must be done with certain criteria, which is only achieved when one reaches a
cabal domino of the underlying hypotheses of the modules and the resulting implications of
use them.

Table 1.4.3.1 briefly mentions some of the standard equipment that have the
business and/or academic process simulators and their main characteristics.
8 Chapter 1: Fundamentals of Chemical Process Simulation

Table 1.4.3.1 Main equipment in commercial simulators

Team Characteristics
Current divider equipment Simulate the division of a pipe into several.
Its design variable is the flow rate ratio of
output currents to the input current.
There are no equilibrium or transfer relationships. In
General work is carried out isothermally, it may or may not be considered.

pressure drops.

Summing or mixing equipment They represent the connection of pipes whose fluids
they can have different compositions, temperatures and
states of aggregation, which must be considered the
phase equilibrium equations and material balance.
If necessary, the possibilities must be considered.
of reaction, and pressure drops.

Heat exchange equipment Represents a common heat exchange team.

two inputs and two outputs, a set of parameters
characteristics are given by the parameter UA.
It can be seen from simple warm-ups,
coolings or phase changes, total or partial.

Rigorous exchangers with given geometry This type of equipment estimates the behavior of the
fluids with greater rigor and with equations of
balance and much more complex functional relationships.
Includes the determination of the global coefficient of
transfer (U), calculating resistances a the
due transfer the hair coefficients,
a
materials of the tubes and the distribution and regime of
flow of circulating fluids.

Direct contact equipment between phases They involve separation operations by contact.
directly as they are: liquid-liquid extractions,
absorption, desorption, distillation, etc. There are so many
approximate methods as rigorous. It is recommended
use the short methods as the first estimate for
a rigorous calculation.

Reactor models exist. From the 'black box' where

only the stoichiometry is specified, a component of
reference, final conversion and product temperature
to obtain the conditions of the output current.
Typical models (CSTR, PFR) are also considered
etc.) allowing for conventional first order kinetics
second order and equilibrium reactions, etc.

Flash separation equipment They simulate the sudden evaporation of one or several flows,
thus achieving their separation, either by contemplating
LLE, VLE or VLLE equilibria, including.
It is one of the most important as it allows us to know the
aggregation state of any current in any
instant.

Pumps and valves Both in the pump and in the valve, the variable of
design is the discharge pressure, without being considered
enthalpic changes due to pressure change.
More rigorous models are also considered.
depending on the simulator.
 Process Simulation in Chemical Engineering 9

Table 1.4.3.1 (Continuation)

Team Features

Compressors and expanders The most simplified version only has the design variable,
the discharge pressure (outlet). There are more complex models
they take into account polytropic compressions or expansions.
The idea of these modules is, just like many of the
previous ones, obtain the conditions of the output current.

Other teams Some of the equipment, not so common in simulators of

processes are: process furnaces, separation equipment
solid-liquid or solid-gas, transport of solids, cyclones,
electrolytes, etc.
It is impossible for a simulator to encompass all the modules.
available, given the immense number of possibilities, reason
by which the user is given the possibility to incorporate
new proprietary models for the simulator.

Special equipment or controllers In certain simulators, there are 'controller' devices, whose
operation will be necessary to maintain certain values
chosen in the desired values. In simulation mode this
control operation can be reproduced based on the
following procedures:

Controlled equipment modules a through a(s)

fixed output specification(s).
Special modules or 'feedback' controllers.
Special modules or 'feedforward' controllers.

This operation should not be confused with the actual control of the
plant to simulate, for control only makes sense if there is
variations of the variables over time. It is recommended to look at
the specific options of each simulator.

Feedback controller modules The feedback control modules in a

Modular sequential simulators are equipment whose objective is
to operate on a parameter or variable of the current called
variable manipulated based on another parameter or variable of
the current called controlled variable. It is called
feedback, since it is based on the value of the variable
controlled in one flow, another variable is manipulated
(manipulated) in a preceding current to this one.
It is worth clarifying that it is not a unit operation,
as such, but rather an operation that establishes a control in order
to achieve convergence towards a specified value.

Feedforward controller modules They are used to set an operating parameter downstream in
the resolution sequence, according to the value it took from
a selected variable. From a conceptual point of view,
It is analogous to feedback, but here it is manipulated forward.

As seen in this section, sometimes when a module is not found in the library of
simulator modules, and the task of representing it as the union of several simple modules of
simulator fall very difficult or even, it is almost impossible, it is better to define a new module
in the simulator. The following section presents some of the general concepts to consider
account in the development of new modules for a modular sequential simulator.
10 Chapter 1: Fundamentals of Chemical Process Simulation

1.5 DEVELOPMENT OF GENERAL MODULES FOR A SIMULATOR

In general, the items to consider when approaching the development of simulation modules with the
object of using them coupled to the structure of a process simulator for purposes
the general ones are as follows:

Operating scheme of a generalized module:

The possible variants regarding the different types of known data must be considered.
(input currents, outputs, etc.), degrees of freedom, parameters, calculation philosophy,
relationship with the general system, etc.

Interrelation module of team-database:

Here we will analyze the description of the general connection structure (data exchange)
between the simulation module (equipment) and the data storage system of the simulator
(physicochemical constants, equipment parameters, input-output system, etc.).

Selection of equipment parameters:

At this point, the structuring of the module is described according to the needs of the
operation to simulate. That is, define the degrees of freedom of the system, the parameters to be fixed
according to them, etc.

Calculation levels:
At this point, the rigor of the calculation that is desired (degrees of simplification) is identified.

Interrelationship module of team-physical chemistry:

Describe the scheme that relates the equipment modules with the estimation programs
physicochemical properties.

The information exchange diagram between the modules (which represent the operation of
the different teams) and the central system or logic of the simulator have a general structure
As shown in Figure 1.a, it can be observed that the inputs to the module consist of the
equipment parameters (which will be described later), the internal retention variables (for
example: the flow rate, concentration, and temperature profiles of a distillation tower for
to be used as initialization variables) and the input currents to the equipment.
In addition, the results of the calculation must be included in the output (e.g. total heat exchanged in
a heat exchanger) next to the output streams of the module, which in turn will be data
as input for the next team in the resolution sequence.
 Process simulation in Chemical Engineering 11

Fig. VI. 1.a. Architecture of a generic, modular sequential simulator.

This traditional scheme corresponds to the classical modular simulation, sequential in steady state.
Since the models proposed for each unit operation are independent of the system
The physicochemical principles to be employed make it possible to achieve generality and programming flexibility for the modules.
of teams, only taking into account an appropriate way of interaction between the sections that must
to perform physicochemical calculations and those responsible for solving balances and functional relationships
properly said. An important point in the new generation of simulators focused on management of
Large amounts of information involve its management and storage. In general, it must be
define some type of database administrator to achieve integration between the modules of
the central logic, execution, physicochemical programs, input/output of information, and the
data storage itself. Structural relationships can be consulted in the manuals that
they are provided with each commercial simulator. In Figure 1.b, a general scheme can be observed.
operation in which the flow of information is indicated when resolving a team or module.
12 Chapter 1: Fundamentals of chemical process simulation

Fig. VI.1.b. Outline for calculating each module or equipment of the simulator.

1.6 SOME RECOMMENDATIONS A TAKE INTO ACCOUNT IN THE

SIMULATION OF CHEMICAL PROCESSES WITH PROCESS SIMULATORS
MODULAR SEQUENTIAL IN STEADY STATE.

1.7 PROPOSED PROBLEMS

Process Simulation in Chemical Engineering 13