modeling and Simulation

in chemical engineering

Dr. B. Krishna Srihari

Assistant Professor
Department of Chemical Engineering
National Institute of Technology Srinagar
 Course Objective
• Identify the terms involved in inventory rate equation of mass, energy

and momentum

• Recall the basic concepts involved in modeling and simulation

• Apply conservation of mass, momentum and energy equations to

engineering problems.

• Develop model equations for chemical engineering systems

• Solve the model equations and chemical engineering problems using

numerical techniques
Dr. B. Kris hna Srihari
 Introduction to Process Modeling and Simulation

 Process simulation is a successful tool for design, optimization

and control of chemical processes

 Use of simulation expanded due to availability of high speed

computers and software packages

 Availability of solution techniques further broadened the use

of simulation

Dr. B. Kris hna Srihari

 Introduction to Process Modeling and Simulation

Skills Required

 Sound understanding of engineering fundamentals (physical

system & mechanisms).

 Process cannot be viewed as a black box!

 Modeling skills (sound mathematical relations).

 Computational skills (proper solution technique, software

package, computer, etc.)

Dr. B. Kris hna Srihari
 What does “Model” mean?

 Representation of a physical system by mathematical

equations

 Models at their best are no more than approximation of the real

process

 Equations are based on fundamental laws of physics

(conservation principle, transport phenomena,

thermodynamics and chemical reaction kinetics).

Dr. B. Kris hna Srihari
 What does “Simulation” mean?

 Solving the model equations analytically or numerically.

 Modeling & Simulation are valuable tools: safer and

cheaper to perform tests on the model using computer

simulations rather than carrying repetitive experimentations

and observations on the real system.

Dr. B. Kris hna Srihari

 System

 Classification based on thermodynamic principles

i. Isolated system.

ii. Closed system.

iii. Open system.

 Classification based on number of phases

a. Homogeneous system.

b. Heterogeneous system.
Dr. B. Kris hna Srihari
 Model

Dr. B. Kris hna Srihari

What does “Steady state and Dynamic” means?

 Dynamic: In all processes of interest, the operating conditions

(e.g., temperature, pressure, composition) inside a process unit

will be varying over time.

 Steady-state: process variables will not be varying with time

Dr. B. Kris hna Srihari

 Why Dynamic Behaviour?

A subject of great importance for the:

1. Study of operability and controllability of continuous processes

subject to small disturbances

2. Development of start-up and shut-down procedures

3. Study of switching continuous processes from one steady-state to

another

4. Analysis of the safety of processes subject to large disturbances

5. Study of the design and operation procedures for intrinsically

dynamic processes (batch/periodic/separation)

Dr. B. Kris hna Srihari
Impact of simulation on chemical process industry…

 Economic: cheaper to use simulation than to build numerous

different-size pilot-plants

 Operation: Easier to develop alternative operating approaches

via a mathematical model than by experimental methods

 Scale up: First-principles simulations can predict system

performance in new and different operating conditions

Dr. B. Kris hna Srihari

Strategy for simulation of complex chemical
processes…

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Systematic Model Building

Dr. B. Kris hna Srihari

 Strategy for simulation of complex chemical
processes…
 A good Problem definition comes from

 What I really want to find out?

 What are the important consequences of the simulation?

 Why is simulation work required?

 What data are available?

 What form of model is required?

 What are system inputs, outputs, states, ...

Dr. B. Kris hna Srihari
Classification of Mathematical Models

Dr. B. Kris hna Srihari

 Ingredients of Process Models
1. Assumptions

– Time, spatial characteristics

– Flow conditions

2. Model equations and characterizing variables

– Mass, energy, momentum

3. Initial conditions

4. Boundary conditions

5. Parameters
Dr. B. Kris hna Srihari
 Ingredients of Process Models
 In mathematics, the field of differential equations, an initial value

problem (also called the Cauchy problem by some authors) is an

ordinary differential equation together with a specified value, called

the initial condition, of the unknown function at a given point in the

domain of the solution.

 In mathematics, in the field of differential equations, a boundary value

problem is a differential equation together with a set of additional

constraints, called the boundary conditions

Dr. B. Kris hna Srihari
 Process Classification: Batch vs. Continuous
 Batch Process:

 feedstocks for each processing step (i.e., reaction, distillation) are

charged into the equipment at the start of processing; products are

removed at the end of processing

 Transfer of material from one item of equipment to the next occurs

discontinuously often via intermediate storage tanks

 Batch processes are intrinsically dynamic conditions within the

equipment vary over the duration of the batch

Dr. B. Kris hna Srihari
Batch Process Example: Batch Reactor

Dr. B. Kris hna Srihari

 Variations on Batch Operation

 Semi-batch:

 One or more feedstocks to a batch unit operation to be added

during the batch

 Semi-continuous:

 Some of the products are removed during the batch

Dr. B. Kris hna Srihari

 Continuous Process

 Involve continuous flows of material from one processing unit

to the next

 Usually designed to operate at steady-state; due to external

disturbances, even continuous processes operate dynamically

Continuous Process Example : PFR

Dr. B. Kris hna Srihari
 Variation on Continuous OPERATION
 Periodic:

 Continuous processes subjected to a periodic (e.g., sinusoidal or square

wave) variation of one or more of the material/energy input streams

 Industrially Important Examples

 Periodic adsorption – periodic conditions (pressure/temperature) regulates

preferential adsorption and desorption of different species over different

parts of the cycle

 Periodic catalytic reaction – involves variation of feed composition;

under certain conditions the average performance of the reactor is improved

Dr. B. Kris hna Srihari
 Lumped vs. Distributed
 Lumped Operations:

 Perfect mixing– at any particular time instant, the values of

operating conditions are (approximately) the same at all points

within the unit

 Distributed Operations:

 Imperfect mixing will result in different operating conditions at

different points even at the same time → existence of distributions

of conditions over spatial domains

Dr. B. Kris hna Srihari
 Lumped vs. Distributed : Mathematical
Considerations
 Lumped Operations:

 Characterized by a single independent variable (time)

 Their modelling can be effected in terms of ordinary differential

equations (ODEs)

 Distributed Operations:

 Introduce additional independent variables (e.g., one or more spatial

co-ordinates, particle size, molecular weight, etc.)

 Involves partial differential equations (PDEs) in time

Dr. B. Kris hna Srihari
 Lumped vs. Distributed : Mathematical
Considerations
 Lumped Operations:

 Characterized by a single independent variable (time)

 Their modelling can be effected in terms of ordinary differential

equations (ODEs)

 Distributed Operations:

 Introduce additional independent variables (e.g., one or more spatial

co-ordinates, particle size, molecular weight, etc.)

 Involves partial differential equations (PDEs) in time

Dr. B. Kris hna Srihari
 Conservation Laws: General Form

 Conservation laws describe the variation of the amount of a

“conserved quantity” within the system over time:

Dr. B. Kris hna Srihari

Conservation Laws

Dr. B. Kris hna Srihari

 Software’s for process simulation

• Universal software:
– Worksheets – Excel, Calc (Open Office)
– Mathematical software – MathCAD, Matlab

• Specialized software – process simulators. Equipped

with:
– Data base of apparatus models
– Data base of components and mixtures properties
– Solver engine
– User friendly interface

Dr. B. Kris hna Srihari

 Software process simulators
• Some actual process simulators:
1. ASPEN Tech /HYSYS

2. ChemCAD

3. PRO/II

4. ProSim

5. COMSOL Multiphysics etc.,

Dr. B. Kris hna Srihari

 Introduction: Basic Concepts
• A concept is a unit of thought. Any part of experience that we can organize
into an idea is a concept. For example, man's concept of cancer is changing
all the time as new medical information is gained as a result of
experiments.
• Concepts or ideas that axe the basis of science and engineering are
chemical species, mass, momentum, and energy. A conserved quantity is
one which can be transformed. However, transformation does not alter the
total amount of the quantity.
• For example, money can be transferred from a checking account to a
savings account but the transfer does not affect the total assets.
• For any quantity that is conserved, an inventory rate equation can be
written to describe the transformation of the conserved quantity.
• Inventory of the conserved quantity is based on a specified unit of time,
which is reflected in the term, rate. In words, this rate equation for any
conserved quantity ϕ takes the form

Dr. B. Kris hna Srihari

 Basic concepts upon which the technique for solving
engineering problems is based are the rate equations for
the
• Conservation of chemical species,
• Conservation of mass,
• Conservation of momentum,
• Conservation of energy.
 Characteristics of the Basic Concepts
• The basic concepts have certain characteristics that are always
taken for granted but seldom stated explicitly. The basic
concepts are
• Independent of the level of application,
• Independent of the coordinate system to which they are
applied,
• Independent of the substance to which they are applied.

Dr. B. Kris hna Srihari

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Definitions

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 Answer
Rate of Accumulation = (Rate of generation) - (Rate of disappearance) + (Rate
of Input) - (Rate of Output)

Answer
(a) Unsteady state (b) Steady Sate (c) Steady state

Dr. B. Kris hna Srihari

 Answers

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 PROBLEMS

2.2. A Newtonian fluid with a viscosity of 50 cP is placed between two large parallel plates
2
sep arated by a distance of 8 mm. Each plate has an area of 2 m . The up per p late moves in the
p osit ive x-direction with a velocity of 0.4 m/s while the lower p late is kept stationary . (a) Calculate
the st eady force applied to the upp er plate. (b) The fluid in part (a) is replaced with another
Newtonian fluid of viscosity 5 cP. If the steady force applied to the upper p late is the same as t hat
of part (a), calculate the velocity of the upper plate.
Answer: F/A = - = -1 × 10 × = -4N
×
Now, 4 = 0.8 × 10 ×
×
Y2 = 0.02 m = 2 cm