CBEg 6152-Process Systems Engineering (PSE)

Process Modelling and Simulation

By
Dr. Eng. Shegaw Ahmed
School of Chemical & Bio Engineering
Addis Ababa Institute of Technology
Addis Ababa University

March, 2018
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 SCHOOL OF CHEMICAL AND BIO ENGINEERING
ADDIS ABABA INSTITUTE OF TECHNOLOGY(AAiT)
ADDIS ABABA UNIVERSITY (AAU)
CBEg 6152-PSE-Outline

CHAPTER-1-Introduction to Process
CHAPTER-3-Introduction to Process Integration
Systems Engineering
• Synthesis of Mass Exchange Networks
• Definitions of Process Systems Engineering
• Synthesis of Heat Exchange Networks
• The Concept of Systems Engineering
• The Paradigms of Process Systems
Engineering CHAPTER-4-Optimization of Process Systems

• Application of Optimization Techniques for

CHAPTER-2-Process Modelling and Simulation Design and Operation
• Mathematical Modelling Techniques of • Multivariable Search Techniques
Chemical Processes • Linear Programming (LP)
• Conceptual Process Synthesis and Analysis • Nonlinear Programming (NLP)
• Fundamental of Process Control Systems • Dynamic Programming
• Process Engineering Fundamentals • Integer (IP) and Mixed Integer Programming
• Steady State and Dynamic Simulation (MIP)
• Distribution and Critical Path Networks
 Chapter 2. What is a Model?

• A model is an imitation of the reality and a Mathematical Model is a

particular form of representation.
• In the process of model building we are translating our Real World
Problem into an equivalent Mathematical Problem which we solve and
the attempt to interpret
• We do this to gain insight into the original real World situation or to the
model for control, optimization or possibly safety studies . . .
• In chemical engineering, the models we deal with are Mathematical in
nature.
o They attempt to capture, in the form of equations, certain
characteristics of a system for a specific use of that model. so the
concept of purpose is very much a key issue in model building.
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 Chapter 2. What is a Model?

• Modelling links together- the/ a purpose P with the subject or physical

system S and the system of equations M which represent the model. A
serious of experiments E can be applied to M in order to answer
questions about the system S

Real World Modelling Process

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 Chapter 2. Models (Why, When and How?)

Why: Are we using the models

efficiently?

Does Simply replacing experiments with

models lead to innovative solutions?
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Chapter 2. When: Linked to the basic “products” of PSE

Models of various types, forms & application range play

important roles in all of the above
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Chapter 2. Roles of property-product-process models

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 Chapter 2. ……Modeling Techniques

Fundamental Laws
Continuity Equations Energy Equation
Equations of Motion TransportEquations
Equations of State Equilibrium
Chemical Kinetics …

Modeling Techniques
• First-principles modeling methods
o Also called physically-based or theoretical modeling
o Based on engineering conservation principles
• Black-box modeling
• Response-curve models
o Also called empirical modeling
• Semi-empirical models :
o Parts of the model are derived from first-principles and other parts are
derived from experimental observations or from physical intuition.
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Chapter 2. Engineering Conservation Principles

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 Chapter 2. …Conserved quantities and Conservation Equations

• Conserved quantities, Total mass, Species, Electronic charge, Total energy,

Momentum, Entropy etc.
• The rate of accumulation is a derivative with respect to time

• This is the reason why chemical engineering process models are often in the form
of a differential equation.

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 Chapter 2. ……Modeling Techniques

Physical variables
Volume inside a boundary V [l], Density ρ [ kg/l ], Volumetric flow rate, F [l/s], Mass
flow rate, w = ρF [kg/s], Linear velocity of flow v [m/s]
Thermodynamic variables
Temperature T , Pressure P, Specific volume V , Specific enthalpy, H, Specific internal
energy, U = H − PV, Specific kinetic energy, K, Specific potential energy, P, Specific
heat (heat capacity) Cp , Heat flow rate (Power) Q, (Q > 0 heat enters the system
Q < 0 heat leaves the system), Work rate (Power) W , W > 0 work done on the system
W < 0 work done by the system
Chemical-kinetics variables
Specific heat of reaction Hrxn ; Hrxn > 0 heat consumed by the system (endothermic
reaction) Hrxn < 0 heat produced by the system (exothermic reaction), Overall rate of
reaction rrxn , Rate of reaction of species A, rA , Concentration of species A, CA
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Chapter 2. …Physical Correlations

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Chapter 2. …Physical Correlations

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Chapter 2. …Heat Transfer

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Chapter 2. …Chemical kinetics

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Chapter 2. …combined Modeling and Simulation approach leads to the
following advantages

o Modelling improves understanding

o Models help in experimental design
o Models may be used predictively for design and control
o Models may be used in training and education
o Models may be used for process optimization

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Chapter 2. …Conceptual Process Synthesis-Design-Analysis

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 Chapter 2. …Conceptual Design: Hierarchical Approach

• Process synthesis is quite challenging since there is a very large number (104 to
109) of ways that can be considered to accomplish the same goal.

• To define an optimal layout it is necessary to follow some Economic Guidelines

subject to process constraints, environmental safety and sustainability.

• This is a hierarchical approach that progressively goes in-depth and produces

results that are more accurate by increasing the investigation detail.
Hierarchy of Decisions

• Batch vs Continuous;

• Input-Output structure of the flowsheet

• Recycle structure of the flowsheet;

• General structure of the separation system;

• Heat Exchange Networks

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 Chapter 2. …Input data

Necessary information for the design of a new process or a new plant:

• Reactions and operating conditions;

• Production rate;
• Product purity information on price/purity;
• Raw materials information on price/purity;
• Reaction rate and catalyst deactivation;
• Process constraints;
• Information on the plant and its location;
• Physical property data of compounds databases;
• Security, toxicity, environmental impact of materials;
• Equipment cost, price/cost of products, byproducts and utilities.

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 Chapter 2. … Chemical and Physical Data

• Stoichiometry of reactions;

• Temperature and pressure ranges of the reactions; Reaction phases Solid,

liquid, gaseous;

• Product distribution for a given conversion;

• Information about conversion and selectivity;

• Data on conversion as a function of residence time;

• Detailed information on the catalyst;

• Any “runaway reactions” and unwanted reactions (to identify the top events).

Once the data collection is finalized, it is recommended to perform a sensitivity

analysis for each variable, in order to identify the variables that have a significant
influence on the flowsheet and/or on the plant management.
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Chapter 2. … Decision levels

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Chapter 2. … Level-1-decision

Consider,
• Technical Information
o Does any apparatus work in batch mode?
o Is the process sensitive to upsets & variations?
• Production Rate
o High or low production rate?
o Only few days production needed?
o Few days operational notice!
• Product Lifetime
o One or two years or longer?
• Value of Product
o Product value ≫ manufacturing cost?

Note Several batch units can be combined to give a continuous production!

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 Chapter 2. … Level-1-decision

Capacity greater than 5000 ton/y Continuous plant;

Capacity less than 500 ton/y Batch plant.
Why a Batch?

• It allows carrying out several unit operations without changing the process unit

(i.e. heating reactants, reaction, product quench, separation from waste

products or byproducts).

• It is usually easier and more flexible. It is necessary for different productions

with the same equipment (dyes, drugs), for seasonal production (fertilizers) or

for products with short commercial life (organic pigments).

• Required if the process reactions are extremely slow.

• Necessary when fouling of the equipment plays a major role.

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Chapter 2. … Level-2-decisions

Decisions on Input-Output Structure

Consider,
• Raw materials–what to do with impurities?
• How many product streams?
• Recycle streams? Purge streams?
• Reversible by-products? Recycle or recover?
• Selectivity versus cost

Three Types of Decisions (Assumptions)

• Decision that fix parts of the flowsheet

• Decisions that fix some of the design variables
• Decisions that fix connections to the environment

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 Chapter 2. ….Level-2 Input-Output structure of the flowsheet

• The importance of the input-output structure of a flowsheet is related to the

purchase of raw materials; in fact they cover 30-80% of the overall cost of the
process.

• N.B.: to avoid any losses, the unreacted reactants have to be separated,

recovered and recycled. It is suitable to recover more than 99% of the valuable
compounds. At level-2, calculations are simplified by switching the request
from 99% to 100%.

• N.B.: for the gaseous reactants with traces of inert and for gaseous by-products
it is necessary to provide a purge before recycling, in order to avoid the
accumulation of components that could affect the correct operation of the
plant
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Chapter 2. … Level-2-decisions

The decisions to be taken at level-2 are:

1. Should we purify the feed streams before they enter the process?

2. Should we remove or recycle a byproduct?

3. Should we use a gas recycle and purge stream?

4. Should we neglect to recover and recycle some reactants?

5. How many product streams will there be?

6. What are the design variables for the input-output structure?

7. What economic trade-offs are associated with these variables?

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Chapter 2. …Level-2-decisions

Design guidelines for level-2

o If a feed impurity is not inert and/or is present in significant quantities

REMOVE IT

o • If a feed impurity is present in a gas feed PROCESS IT

o • If a feed impurity in a liquid feed stream is also a byproduct or a product

component REMOVE IT

o • If a feed impurity is present in large amounts REMOVE IT

o • If a feed impurity is present as an azeotrope PROCESS IT

o • If a feed impurity is easy to separate from the product PROCESS IT

o • If a feed impurity is a catalyst poison REMOVE IT

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 Chapter 2. …Level-2-decisions -Material balances and design variables

The degrees of freedom must be specified to evaluate the mass balances. Usually, these
degrees of freedom correspond to design variables such as:

o Conversion;

o T and P of the reaction;

o Molar ratios of reactants;

o Excess reactants;

o Recycle and Purge.

Once these degrees of freedom have been defined/assigned, it is possible to write the mass
balances of the process

We can now associate an economic value to every stream.

Acc = (In-Out) + Prod [kg/h, t/d, …]

Note that both mass and economic balances are a function of the degrees of freedom.

Acc = (Incomes-Expenses) + Earnings [€/h, $/d, …]

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 Chapter 2. …Level-3 Decisions; Decisions on Recycle Structure & Reactor

• Number of reactors?
o If more than one reaction is needed to get the desired product, more than one
reactor will be needed if the conditions are very different
• Number of recycle streams?
o Depends on the number of raw materials and conversion of all reactants
• Need for compressor/pump?
o Compressor for gas recycle; pump for liquid recycle
• Reactor type? Adiabatic or Isothermal?
o If temperature change is too high or low, heating or cooling will be needed

Reactor Design: Reactions may be

• Reaction equilibrium or kinetics?

o Kinetically controlled or equilibrium reached?
• Reaction cost (capital & operating)?

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 Chapter 2. …Level-4 Decisions

Decisions on Separation System

Vapour recovery and/or Liquid recovery? —Rules
• If reactor stream is in Liquid Phase, use Liquid Recovery
• If reactor stream has 2 phases (separate the 2 phases first)
o Use vapour recovery for vapour phase
o Use liquid recovery for liquid phase
• If Reactor stream is gas (vapour) phase
o Perform phase split (if possible) by reducing temperature (ie., condenser) and
then separate the 2-phase. Otherwise, use vapour recovery

• EP4 = EP3 − Separation costs(CAPEX + OPEX) [$/y]

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Reading Assignment

✓ Fundamentals of Process Control Systems

✓ Process Engineering Fundamentals

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 Chapter 2. … Steady State and Dynamic Simulations

• Typically, Steady-State Simulation of a lumped parameter system involves the

solution of Algebraic Equations

• while Dynamic Simulation involves the solution of Ordinary Differential

Equations
 Chapter 2. … Steady State Simulations

• In steady-state process simulation, individual process units or entire

flowsheets are calculated, such that there are no time deviations of
variables and parameters.
• The study of stoichiometry and unit operations concerns itself mainly
with the application of Steady-State Macroscopic Balances to chemical
process problems
• When considering small subsystems of chemical plants, the number of
describing relations are small and the development of a computational
strategy is not difficult
• Usually the relations can be solved directly by partitioning the
equations, i.e., solving each equation of the equation set for a single
unknown variable in a sequential manner
• When an equation set cannot be partitioned, the equations must be
solved simultaneously or an iterative scheme devised
 Chapter 2. … Steady State and Dynamic Simulations

Methods
By a solution to a set of m simultaneous equations in n unknowns we mean
those values of the unknowns, xl , x2 , . . . Xn that satisfy
 Chapter 2. … Steady State Simulations

Solution Methods
o Partitioning Equations
o Tearing Equations
o Simultaneous Solution
o Iterative

• Example
It is desired to develop the steady-state tray compositions for a six-plate absorption
column. It can be assumed that a linear equilibrium relation holds between liquid (xm)
and vapor (ym) on each plate: ym = axm + b
The inlet composition to the column x0 and y7 are specified along with the liquid (L)
and gas (G) phase flow rates (moles/time).

o process parameters: a = 0.72; b = O; G = 66.7; L = 40.8;

o initial conditions: xO = O; y7 (1) = 0.2; y7 (2) = 0.3;
Chapter 2. …Steady State and Dynamic Simulations
 Chapter 2…Dynamic Simulations, DS

• DS accounts for process transients, from an initial state to a final state.

• Dynamic models for complex chemical processes typically consist of large
systems of ordinary differential equations and algebraic equations
• Therefore, dynamic process simulation is computationally intensive
• Dynamic simulators typically contain three units: (i) thermodynamic and
physical properties packages, (ii) unit operation models, (iii) numerical
solvers.
• Dynamic simulation is used for:
o batch process design and development.
o control strategy development
o the optimization of plant operations.
o process improvement
o process reliability/availability/safety studies
o process start-up and shutdown
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 Chapter 2…Dynamic Simulations

Single Step Algorithms for Numerical Integration

• Euler Method
• Runge-Kutta Methods
Example
• Overall Mass Balance in stirred tank Initially, a tank contains 500 Kg of salt solution
containing 10% salt. At point 1 in the control volume, a stream enters at a constant
flow rate of 10 kg/hr containing 20 % salt. A stream leaves at point 2 at a constant rate
of 5 kg/hr. The tank is well stirred. drive an equation relating the weight fraction wA of
the salt in the tank at any time t in hours.