Process Simulation In Chemical Engineering

Introduction
• Chemical process simulation aims to represent a process of chemical or physical transformation
through mathematical model that involves calculation of mass and energy balances coupled with
phase equilibrium and transport and chemical kinetics equations
• It is use for prediction of the behaviour of a process, in which some preliminary data of the equipment
that constitute the process are known.
• The mathematical model used in process simulation contains linear, nonlinear, and differential
algebraic equations, which represent equipment or process operations, physical–chemical properties,
connections between the equipment and operations and their specifications. These connections are
summarized in process flow diagram
• Process flow diagrams are the language of chemical processes . In which the state of art of an existing
or hypothetical process are revealed
• The process simulators are employed for the interpretation and analysis of information contained in
the process flow diagrams in order to foresee failures and evaluate the process performance.
• The analysis of the process is based on a mathematic model integrated by a group of equations that
associate process variables such as temperature, pressure, flows, and compositions, with surface
areas, geometrical configuration, set points of valves
 Process Simulation In Chemical Engineering
• In most of the simulators the solution of the equations system is made linearly, solving each unit
separately and moving forward in the system once the variables required for the calculation of the
next unit are known.
• However, that process is useless when there are stream recycles in the system since some of the
variables to calculate are required for the process initialization.
• An alternative solution for that type of problems consists in taking one stream as tear stream.means
assuming the initial values of that stream to start the calculations; later on, based on the assumed
information, each of the following unit is solved obtaining new values for the parameters of the tear
stream
• Subsequently, the new values help to repeat these calculations again and again, until the difference
between the initial and the calculated values fulfil a given tolerance; that point is known as
convergence.
 Process Simulation Programs
• Simulation is
(1) Imitation of the operation of a real-world process or system over time. A more detailed
definition of process simulation is
(2) Simulation is a process of designing an operational model of a system and conducting
experiments with this model for the purpose either of understanding the behaviour of the
system or of evaluating alternative strategies for the development or operation of the
system. It has to be able to reproduce selected aspects of the behaviour of the system
modelled to an accepted degree of accuracy.
• The term simulation is used in two different meanings. The first meaning indicates the
calculation type (design and simulation). The second meaning is modelling of process by
simulator
• Process simulation (modelling) plays a crucial role in all process engineering activities
including research and development, process design, and process operation
 Process Simulation Programs
• Larger extend of process simulation includes different computer-based activities such as
computer fluid dynamics,
• Basically, process simulators can work in two modes: sequential modular mode and equation-
oriented mode
• However, they mostly work in sequential modular mode, where the output streams
of a unit model are evaluated from input streams and the desired design parameters.
Individual unit models are solved in a sequence parallel to the material flow. Simulators are
generally constructed in a three-level hierarchy
 Process Simulation Programs
Tasks of the flowsheet topology level are
• Sequencing of unit modules,
• Initialization of the flowsheet,
• Identification of the recycle loops and tear streams, and
• Convergence of the overall mass and energy balance of the flowsheet.

Tasks of the unit operation model level are

• Solving of each unit (such as heat exchangers, reactors, separators, and so on) using input
from the flowsheet topology level with a specialized calculation procedure for each unit type
• feedback of outputs from the unit calculation to the flowsheet topology level.
 Process Simulation Programs
Physical property mode level deals with
• Calculation of thermodynamic models for phase equilibrium
• Calculation of enthalpy, entropy, and other temperature-dependent properties of components
and streams
• It has to be accessed by the unit operation mode as well as the flowsheet topology level
 Chemical Process Simulators
• A process simulator is software used for the modeling of the behavior of a chemical
process in steady state, by determination of pressures, temperatures,
and flows.
• Nowadays the computer programs employed in process simulation have broad in the study of the dynamic
behavior of processes, as well as to the control systems and their response to deviation inherent to the
operation
• Software used to perform equipment sizing, cost estimation, properties estimation and analysis, operability
analysis and process optimization, are now available in the market; all those characteristics can be observed
in the Aspen Engineering Suite
• Process simulators allow:
1. Predict the behaviour of a process
2. Analyze in a simultaneous way different cases, changing the values of main operating variables
3. Optimize the operating conditions of new or existing plants
4. Track a chemical plant during its whole useful life, in order to foresee extensions
of process improvements
• The commercial and academic process simulators actually are, SPEED UP®, ASPEN PLUS®, DESIGN II®,
HYSYM®, ASPEN HYSYS®, CHEMCAD®, and PRO II®.
 Types Of Process Simulators
• Process simulators are classified according to the simulation strategy that they use
to set the mathematical model that represents the process to simulate
• The simulation strategy refers to the way in which the problem of the model solution is
boarded. Generally the strategy depends on the complexity of the model and the calculation
mode.
• The first one, understood as the different existing possibilities, since linear to sophisticated
models with equations of mass, energy and momentum transfer rates.
• The second, referred to the information (input variables) that is necessary to specify to solve
the model in terms of the remaining information (output variables)
• The subroutines of a process simulator are computer programs supplied initially with vectors
containing the information corresponding to the feed streams of the process and some of its
parameters
• The subroutine takes the vectors, interprets the information, and looks for the appropriate
model to solve the problem.
 Types Of Process Simulators
• The results are, basically, the product streams of the process. Thus, the subroutines permit
working with two calculation modes in a process simulator:
1. Design mode: According to the required process conditions, a desired performance is used as
starting point to find the process or equipment specifications that allow the accomplishment
of those conditions
2. Rating mode: according to some design specifications provided to the simulator, the
performance of the process or equipment is evaluated to meet some specific conditions of
the process
There are two fundamental strategies used in the solution of simulation problems
 Sequential strategy
 Simultaneous strategy
• The concept of sequential simulation comes from the necessity of calculating different process
units, which are part of a flow diagram, in a rating mode
 Types Of Process Simulators
• In rating mode some of the values of the feed streams and the parameter specifications of
each one of the units must be known
• As it is impossible to specify all the streams entering to all the units in a simultaneous way, it
becomes necessary to use the outcoming values obtained from the calculation in one unit as
input information in the next unit.
• In that way a sequential order of calculation is established to solve one-by-one all the units of
the process
• The calculation order is fixed automatically by the simulator, ensuring that it would be
consistent with the information flow. In almost all the cases the calculations begin in the
equipment for which the feed streams values and equipment parameters are known
• The calculation order normally matches with the direction of mass flow and is modified or
interrupted with the appearance of recycles, that make mandatory the implementation of an
iterative process.
• A simulation becomes more complex as the number of recycles increases, thus it
becomes more difficult to implement in a successful way.
 Types Of Process Simulators
• For that reason, a second option for the solution of the model consists on taking all the equations
at a time and builds a unique simulation model by the simultaneous solution of all the equations.
• In this way it is not indispensable to evaluate all the equipment units from the input values and
their parameters, allowing the manipulation of design or evaluation specifications without any
distinction.

Sequential Modular Simulators

• These are simulators in which each process unit is represented with a module in
which the operation model and the numeric algorithm used for the calculation of the
outgoing streams are included.
• The modules are totally independent from each other and the information flow for the calculation
in the simulation coincides with the “physical flow” in the plant.
• The advantage of using modules is that each equations system is solved using its own
methodology
• The module of each process unit must contain routines with the models and
procedures for the solution from a set of predetermined variables
 Types Of Process Simulators
• Additionally, when the process to simulate has several recycles caused by recirculation
streams and counter-current operations, the executer module follows a methodology
composed by three stages:
1. Partitioning: recycle detection
2. Tearing: selection of tear streams, over which the iterative process is made
3. Ordering: establishment of a logical sequence for the operation units
• The recycles owe their existence to all those processes in which reversible reactions and
competitive phenomena take place. In the simulators there are specific subroutines for the
calculation of recycles and the pursuit of convergence.
• Between them an initialization value for the tear stream is established, the calculation is
executed and, finally, the values are compared and new initialization values are given until the
convergence is achieved
• The better-known methods of convergence in the simulators are Wegstein, successive
substitutions (or direct iteration),Newton–Raphson and Broyden Quasi-Newton.
 Types Of Process Simulators
• The Wegstein method is employed in those situations in which the “successive substitutions”
fail or a high number of iterations is required
• The recycles constitute an extra unit in the simulation flow diagrams. It should
be noticed that it must exist a convergence algorithm that allow the adjustment of
the recycles and, therefore, their computing must be performed separately from the
normal calculation units associated with unit operations. Generally, the recycles are
not installed, that means, they must not be specified as calculation blocks in a
simulation.
 Types Of Process Simulators
The principle features of sequential modular simulators are following
• Contains calculation libraries and routines
• The iteration variables are in the recycle streams
• The individual models are solved in an efficient way
• It is easily understandable for engineers that are not “simulation specialists” due to the
existing correspondence between the mass flow and the calculation sequence
• It involves complex convergence methods (direct substitution, Wegstein, etc.)
• The information entered by the user (related with streams and equipment) is easily verifiable
• The design problems are easier to solve (parameter selection)
 Types Of Process Simulators
Equation Oriented or Simultaneous Simulator
• In the equation-oriented approach, one large equation set representing the mathematical
model of the whole system is solved simultaneously.
• Here modules representing process units or subsystems may also exist, but these do not
contain numerical methods for the calculation of output values, just they possess the required
information to provide the equations that represent the mathematic model
• The process model is made of the sum of the models of all the units that comprise the process
or plant in the simulation. Due to the compilation and clustering philosophy of all the
equations that build the process, this type of simulators are known as “Equation oriented” or
“Equation based.
• The equation-oriented approach tends to converge processes with a large number of recycling
loops much faster than the modular approach. However, considerable effort is required to
initialize an equation-oriented simulation. In addition, construction and debugging of an
equation-oriented simulation require more effort
 Types Of Process Simulators
The principal features of the equation oriented simulators
• Each unit is represented by the equations that model it. The model is the
integration of all the subsystems
• Simultaneous solution of the system of (nonlinear) algebraic equations
• Higher convergence velocity
• They need a better initialization (the higher the complexity of the problem to solve the better
the initialization to be provided)
• The higher the complexity, the less the reliability in the results and the more the convergence
problems (solutions without physical meaning)
• Easier to use for “nonspecialists
 Types Of Process Simulators
Hybrid Simulators
• This type of simulators uses a strategy mixture of the sequential and simultaneous ones. Each
iteration consists of two steps: a first model solution employing a sequential strategy, and the
upgrading of the linear coefficients to find a solution with a simultaneous strategy.
• The simulation begins with a sequential step in which the output variables are determined
from input information and parameters in an initial scanning of the flow diagram. Then a
simultaneous step starts for the solution of linearized models in a second scanning of the
process.
• Some simulators of high industrial application appeal to a hybrid strategy to ensure
convergence, even in the worst cases.
Applications Of Process Simulation
• Process simulation is a tool for process and chemical engineers that can be used in the
execution of repetitive tasks or in activities of high complexity that must be solved in relatively
short times
• The various applications that process simulation has found are result of the necessity of:
 Making a better use of the energy resources
 Minimizing the operating costs and the emission of waste streams that may be contaminant
 Increasing the yield and process efficiency
 Improving the process controllability
 Propelling the teaching of process design
 Convergence Methods
Direct Substitution Method
• A direct substitution strategy can be used for the equations of the form: x(k+1) = g(x(k)) where k
is the iteration count
• The successive substitution method can be applied to solution of flowsheets with recycle
streams as follows:
• Given information on the feed stream, assume properties (flow rate, composition) of the
recycle stream. I.e., assume value(s) of  x. For simple problems you may assume zero for the
properties of the recycle stream (if you do not have any idea --educated guess-- for their
values).
• Solve the plant equations (e.g., mixer, reactor, and separator calculations following the
direction of material flow). I.e., solve  F(x).
• Now use the value(s) obtained in the previous step as new the values of  x.
• Repeat the iterations untill x = F(x) (within a predefined convergence criterion).
 Convergence Methods

• Theoretically it is only possible to achieve convergence when the values of the

Jacobian of the residual functions are less than 1
• This condition is difficult to reach, reason why this method is slow, requires a large number of
iterations and only conduces to convergence when the initialization is made with values near
to the final solution
 Convergence Methods
Wegstein Method
• This method is applicable to the solution of equation systems that are by default in most of
the simulators. There a linear extrapolation of the direct substitution is made through the
equation

• Where q is an acceleration parameter with value varying between 5 and 0, with the intention
of giving stability to the iteration
• When q is 0, above equation becomes direct substitution equation
• This method is applicable to the solution of multivariable problems with the assumption that
there is no linkage between the variables,
 Convergence Methods
Newton’s Method
•  Newton's method, also known as the Newton–Raphson method is for the simultaneous
solution of nonlinear algebraic equations. Its implementation allows putting limitations to the
variables
• The most basic version starts with a single-variable function f defined for a real variable x, the
function's derivative f ′, and an initial guess x0 for a root of f.  
• For first approximation

• For N approximation
 Convergence Methods
Secant Method
• This method uses a linear approximation of the Jacobian. In this case, compared with the
Wegstein method, the number of iterations is reduced in a lot of problems.
• This method can be used for one variable, discontinuous or flat-convergence problems

• In the secant method, we replace the first derivative f′ at xn with the finite

difference approximation