Introduction to process

modelling and simulation

Prof. Shushil Kumar
IIT Roorkee
Who are chemical engineers?

One who can develop, design, construct, control, and manage any process
involving physical and/or chemical changes.
Introduction to process modelling and
simulation
Case study: You want to design a plant for manufacturing of Dimethyl ether using Glycerol

Stages of Process design:

1. Process synthesis
2. Process analysis
3. Optimization

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Process synthesis
• A flowsheet of the process is constructed which shows all equipment and their interconnections

Literature study:
Scope and design
basis

Conceptual design

Process flow
diagram
Scope and design basis: Literature study
1. Methanol synthesis reaction (MSR) from either CO or CO2 dehydration:

➢ CO + 2H2 CH3OH

➢ CO2 + 3H2 CH3OH + H2O

2. The water-gas shift reaction (WGSR)

➢ CO + H2O CO2 + H2

3. The methanol dehydration reaction (MDR)

➢ 2 CH3OH CH3OCH3 + H2O

Conceptual design: Process Block Diagram
• It is an early phase of the design process, in which process is outlined in the form of functions
(Process block diagram).

• All information is available which is required to choose the final unit operations.
P = 250 bar P = 250 bar
T = 600oC H2 T = 250-270oC
Cglycerol = 10 wt% CO Conversion = 80%
CO2
Supercritical
Glycerol CH4 Gas Separation and DME
Water DME Synthesis
7000 t/a Conditioning purification P = 6 bar
Gasfication

Methanol
Water
CO2
Water recycle
Process flow diagram
• A Process Flow Diagram (PFD) is a type of flowchart that illustrates the relationships between
major components in an industrial plant.
Off gases (CO, H2, CH4, CO2)

P-9

P-7
P-8 Off gas Flash unit
P-12
heater
DME Reactor DME
P-5 P-10
H2, CO, CH4, CO2
DME, H2O, MeOH

P-3 P-4 HPS

P-11 DME Separator
Cooler P-16
P-14
Fuel gas cooler MeOH
SCWG
P-13
P-6 LPS MeOH recovery
P-2 Column
MeOH, H2O
P-1
Water
P-18
P-17 P-15
Water
E-11
Pump
Process analysis
After process flowsheet is synthesize, an analysis is required for the following purposes:

• Solving material and energy balances for a steady-state process

• Sizing and costing of the equipment

• Evaluating the worth of the flowsheet

Process analysis
• Chemical process simulation (Flowsheeting): Represented by a mathematical model in order to obtain response of
the plant to various inputs

• Features and requirements of general purpose simulation:

• Modular approach (sequential and simultaneous) to process simulation
• Equation-solving approach (unconstrained and constrained material balances)
• Decomposition of networks (partitioning, tearing algorithms, etc.)
• Convergence promotion
• Physical and thermodynamic properties
• Specific-purpose simulation and
• Dynamic simulation
Process simulation: Mass and energy balance
• It shows the arrangement of the equipment selected to carry out the process, the stream
connections, stream flow rates and compositions, and the operating conditions.

• Design mode vs analysis/performance mode

What is a model/mathematical model of a
process?
• It is a system of equations whose solution, given specified input data, is representative of the
response of the process to a corresponding set of inputs.

• Mathematical models usually describe a system by a set of variables and a set of equations that
establish relationships between the variables.

• The “process” might be physical, biological, social etc. However, in this course we focus on
chemical processes.
Optimization
• To find the values of variables in a process which yields the best value of the performance criteria.

• Involves trade-off between capital and operating costs.

• It leads to an optimal design and safe operation of chemical plant.

Deterministic vs stochastic processes
• Deterministic process
• Observables take on a continues set of values in a well defined manner.

• Output variables are uniquely determined by the input variable

• The process can be adequately described by classical analysis and numerical methods

• E.g. CSTR, PFR etc.

Deterministic vs stochastic processes
• Stochastic process
• Observables change in a random manner and often discontinuously

• The output variables are not directly related to the input variables

• These processes are described in terms of statistics and probabilistic theory

• E.g. FCC, Hydrocracker: Performance of the process changes with the change in activity of the catalyst
Mathematical modelling: Model of a well
stirred liquid tank

𝑑(𝜌𝑉)
= 𝜌𝐹𝑖 − 𝜌𝐹0
𝑑𝑡

𝑑𝑉
= 𝐹𝑖 − 𝐹0
𝑑𝑡
Uses of mathematical modelling
Mathematical models can be useful in all phases of chemical engineering, from research and
development to plant operations, and even in business and economic studies.

1. Research and development:

➢ Determining chemical kinetic mechanisms and parameters from laboratory or pilot-plant

reaction data

➢ Exploring the effects of different operating conditions for optimization and control studies

➢ Aiding in scale-up calculations.

Uses of mathematical modelling
2 Design:

➢ Studying the interactions of various parts of the process, particularly when material recycle
or heat integration is used

➢ Evaluating alternative process and strategies

➢ Design a control system to maintain the process within safe operating limits while maximizing
production

➢ Simulating start-up, shutdown, and emergency situations and procedures.

Uses of mathematical modelling
3. Plant operation:

➢ Troubleshooting control and processing problems

➢ Aiding in start-up and operator training

➢ Studying the effects of and the requirements for expansion (bottleneck-removal) projects

➢ Optimizing plant operation. It is usually much cheaper, safer, and faster to conduct the kinds
of studies listed above on a mathematical model than experimentally on an operating unit.
This is not to say that plant tests are not needed.
Principle of formulation
1. BASIS
➢ Fundamental physical and chemical laws, such as the laws of conservation of mass, energy, and momentum.

[Accumulation] = [Input] – [Output] + [Internal production]

➢ To study dynamics we will use them in their general form with time derivatives included.

[Rate of accumulation of A] = [Rate of input of A] – [Rate of output of A] + [Rate of internal production of A]

➢ Overall mass balance (Total Continuity equation)

[Rate of accumulation of mass] = [Rate of input of mass] – [Rate of output of mass]

➢ Component mass balance

[Rate of accumulation of component j ] = [Rate of input of component j] – [Rate of output of component j]+[Rate of internal production of component j]
Principle of formulation
2. ASSUMPTIONS
➢ Exercising your engineering judgment as to what assumptions can be validly made.

➢ Obviously an extremely rigorous model that includes every phenomenon down to microscopic detail would be so
complex that it would take a long time to develop and might be impractical to solve, even on the latest
supercomputers.

➢ An engineering compromise between a rigorous description and getting an answer that is good enough is always
required.

➢ It involves making as many simplifying assumptions as are reasonable without “throwing out the baby with the bath
water.”

➢ The assumptions that are made should be carefully considered and listed.

➢ They impose limitations on the model that should always be kept in mind when evaluating its predicted results.
Principle of formulation
3. MATHEMATICAL CONSISTENCY OF MODEL

Once all the equations of the mathematical model have been written, it is usually a good idea to check these things:

➢ The number of variables equals the number of equations. The so-called “degrees of freedom” of the system must be
zero in order to obtain a solution. If this is not true, the system is underspecified or over specified and something is
wrong with the formulation of the problem.

➢ Checking to see that the units of all terms in all equations are consistent. Any units can be used (seconds, minutes,
hours, etc.), but they cannot be mixed.

4. SOLUTION OF THE MODEL EQUATIONS

➢ The available solution techniques and tools must be kept in mind as a mathematical model is developed. An equation
without any way to solve it is not worth much.
Principle of formulation
4. VERIFICATION
➢ Proving that the model describes the real-world situation. At the design stage this sometimes cannot be done
because the plant has not yet been built. However, even in this situation there are usually either similar existing
plants or a pilot plant from which some experimental dynamic data can be obtained.
Model formulation
• Ex 2.1: Consider a tank partially filled with mixed liquid shown in figure. V: volumetric hold up, F:
Volumetric flow rate, ρ: density, A: cross sectional area, h: liquid height. Formulate a model to
establish relationship between different variables.
• Assumptions
➢ Liquid is perfectly mixed Fi (t)
ρi (t)

V(t) h(t) A
ρo(t)

Fo (t)
ρo (t)
Model formulation
• Rate of accumulation= rate of mass in-rate of mass out
Process variables
• Mathematical models usually describe a system by a set of variables and a set of equations that establish
relationships between the variables.

• Commonly used variables to describe chemical processes

➢ Input variables
➢ State variables
➢ Output variables

• Apart from variables, parameters or constant parameters will also be present in a mathematical model.
Process variables
• Constant parameters: It is typically physical or chemical property e.g. density, heat capacity,
viscosity, activation energy, thermal conductivity, heat transfer coefficient, mass transfer
coefficient etc. They are usually known to solve the problem

• All these process variables are dependent on time and/or spatial position.

➢ Dependent variables: process variables e.g. Input, state and output variables

➢ Independent variables: Time, spatial position

Process variables
• Input variables: Fi
• State variable: V or h
• Output variable: Fo
• Constant: A

• Input variables of a process are normally specified by an engineer who has expertise of the
process being considered.
• Example of input variables: Flow rates, compositions, temperatures, pressure of fluids entering
the system etc.
State equations
• In chemical engineering, mass, energy and momentum are the three fundamental quantities
whose values describe the natural state of a processing system.

• These three fundamental quantities can be characterized by variables, such as composition (or
mole fraction), temperature etc. and these variables are called state variables.

• The equations, which are derived by the application of the conservation principle on the
fundamental quantities to relate the state variables with the other variables (including other state
variables) are called state equations.
Conservation of mass
• Conservation of mass

• Rate of mass accumulation = Rate of mass input - Rate of mass output

𝑑𝑉
= 𝐹𝑖 − 𝐹𝑜
𝑑𝑡
Conservation of mass

𝑑𝑉
= 𝐹𝑖 − 𝐹𝑜
𝑑𝑡

• The above equation is state equation and V is the state variable.

• Here state variable V is dependent on input variable Fi.

• Fo is actually dependent on state variable V. Fo is dependent on height of the tank.

Types of modelling equations
A mathematical process model usually consists of the following types of equations:

• Algebraic equations (AEs)

• Ordinary differential equations (ODEs)

• Partial differential equations (PDEs)

• AE: V= Ah

𝑑𝑉
• ODE: = 𝐹𝑖 − 𝐹𝑜
𝑑𝑡

𝜕𝑉
• PDE: = 𝐹𝑖 − 𝐹𝑜
𝜕𝑡
Types of mathematical models
Linear model vs nonlinear model

• Almost all chemical processes are inherently nonlinear in nature. Nonlinear equations can be
transformed to approximately linear forms of equations. At present advanced tools are represent
to deal with nonlinear equations.
Types of mathematical models
Pressure at the bottom of the tank
P2 = P1 + ρ g h
• This is linear equation. One can easily calculate pressure at a depth h.

• Non linear model example: Flow through a valve

• Picture

∆P
F= Cv √( )
Sg
Static vs dynamic model
• A static model is one, which is developed based on the steady state information, in which nothing change with time. They are
typically represented with algebraic equations.
• In dynamic model, variable(s) changes with time. They are typically represented with differential equations

dh
• A = Fi − Fo
dt

• At steady state: variable doesn't change with time...say at steady state h = hs, Fi = Fi,s , Fo = Fo,s

dhs
• A = Fi,s − Fo,s
dt

dhs
• A =0
dt

• Fi,s = Fo,s
Static vs dynamic model
• It is an algebraic equation. From a dynamic model you can derive a static model considering no
change of any variable with time including rate of accumulation terms, equal to zero.

• Static model is suitable only for steady state conditions. However, dynamic model can be used for
both cases, dynamic as well as steady state conditions

• Batch processes: inherently dynamic or static in nature?

Lumped parameter model vs distributed
parameter model
• Those processes in which the dependent variables vary only with one independent variable (time
for example but not in space).

• These processes are called as lumped parameter systems because the dependency of all the
observed variations have been lumped into one single independent variable.

𝑑𝑉
• Example of mixed liquid tank = 𝐹𝑖 − 𝐹𝑜
𝑑𝑡
Lumped parameter model vs distributed
parameter model
Distributed parameter model

• When the variables of a process vary with both spatial position and time, such process is referred to as
distributed parameter system.

• There are more than one independent variable, and the observed process variations are distributed
among them. Mathematical representing such system is called distributed parameter model.

• This model typically takes the form of partial differential equations.

𝜕𝜌 𝜕(𝜗𝜌)
• Example of mixed liquid flow in a pipe + =0
𝜕𝑡 𝜕𝑧
Fundamental model vs empirical model
• The fundamental models also called first-principle models, are based on physical-chemical
relationships. These models are derived by applying the conservation principle and may also
include transport phenomena, reaction kinetics, and thermodynamics (e.g. phase equilibrium)
relationships. All the previous models are fundamental models.
Fundamental model vs empirical model
Empirical model
• The empirical model is generally developed to use when the actual process is too complex and
the underlying phenomena are not well understood or when the numerical solution of the
fundamental model is quite difficult or when the empirical model provides satisfactory
predictions of the process characteristics.
• Experimental plant data are used to develop a relationship between the process input and
process output as an empirical model using a mathematical framework such as artificial neural
network, least square method (LSM) etc.
• It requires less time, but can only be used for the operating range they are usually constructed
for.
• Since such a model does not account for underlying physics, practical insight into the problem
may be lost as physical variables of the process, such as temperature, concentration etc. are
generally not the states of the empirical model.
•