Process Modeling,

Simulation & Optimization

2180503

Presentation-I

THE NATURE AND ORGANIZATION OF

OPTIMIZATION PROBLEMS

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 Why to study PMSO..??

In recent years, the role of process simulation in the downstream processes has grown
immensely – and with good reason.

It would allow operators and engineers to virtually model a process in extreme detail
without having to spend the time, manpower, or money physically testing their design in a
real-world environment.

Lot of opportunities are trending if an engineer has an expertise in simulation and

optimization. A good knowledge at this level would definitely aid up your resume and
would help in future…
 Why to study PMSO..??

• In this modern age of powerful computers, it often makes

no sense to put pencil to paper like in the old days at the
time of practicing engineering

• Now, new software can perform repetitive chemical

engineering calculations in a fraction of the time it takes to
execute them by hand.
 Why to study PMSO..??
Imagine you have been tasked to design a distillation column to produce a 90% benzene overhead product and a
95% toluene bottoms product.

• You look up the VLE data for benzene-toluene,

• Carefully construct your x-y diagram,
• Draw the feed line, and
• Step off your McCabe-Thiele trays.
• Estimate tray efficiencies.
• Then you calculate your mass and energy balance,
• product and bottoms dew points and bubble points, and
• estimate your overhead condenser and column reboiler duties.
• Wrestle with those tedious hydraulics equations to determine the column diameter.
• Then dust off the old heat transfer equations and some time later you have your condenser and reboiler sized
• Finally - the system is designed.
 Why to study PMSO..??

And then they decide they want 95% benzene, and by the way, the feed rate is 2,500 pounds
per hour, not 1,500....

•Accurate design information

•Software-produced mass and energy balances and process flow diagrams
•Multiple design cases at a fraction of the cost
•Process optimization, finding the process' maximum performance point
•Sensitivity analyses, determining the process' key control variables and degree of operating stability.
Hierarchy of Chemical PSO and modeling
 OBJECTIVE OF PMSO

The objective of this course is to provide the background needed by the chemical engineers
to carry out computer-aided analyses of large-scale chemical processes.
Major concern will fall on steady state processes with hands on experiences on free wares

To be able to apply the basic concepts of optimization using numerical methods and
computational tools for chemical engineering operations
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 CHEMICAL PROCESS SIMULATION
• Process simulation modes,
• Sequential modular approach, Concept of
• Recycle partitioning and tearing,
• Simultaneous equation oriented approach, General
• Global equation approach and Simulation examples. Simulation
• Description of problem,
• Steady state and dynamic simulation,
Process • Simulation of continuous distillation,
Plant • Batch distillation,
• Flow systems,
Simulation •
•
Reactors, Controllers,
Process plants, Start up and Shutdown Simulations
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 CHEMICAL PROCESS OPTIMIZATION
• The nature and organization of optimization problems, Problem
• Formulation of Objective functions. Formulation
• Basic concepts of optimization,
•
Optimization •
Optimization of unconstrained functions;
Unconstrained multi variable optimization,
• Linear programming and applications,
Theory and • Non-linear programming with constraints,
• Optimization of stacked and discrete processes,
Methods: •
•
Numerical methods for optimization,
Introduction to advanced optimization techniques.

• Heat transfer and energy conservation, Application of

• Separation processes, fluid flow systems,
• Chemical reactor design and operation etc. optimizations
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Practical in PMSO

• Cape Open Simulator

• Microsoft Excel
• Matlab / Scilab

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 Reference books
Edgar Thomas, Himmelblau David,
“Optimization of Chemical Processes”
, 2nd Edition, McGraw Hill (2001)

Lorenz T. Biegler, Ignacio E. Grossmann,

Arthur W. Westerberg, “Systematic Methods
of Chemical Process Design”, Prentice Hall
of India.

Engineering Optimization by S S Rao

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CHAPTER-I

CHAPTET-2

CHAPTER-3

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CHAPTER-4

CHAPTET-5

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CHAPTER-6

CHAPTET-7

CHAPTER-8

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 Optimization
• Optimization pervades the fields of science,
engineering, and business.
• Optimization is the act of obtaining the best result
under given circumstances.
• Optimization can be defined as the process of finding
the conditions that give the maximum or minimum
value of a function considering constraints if any.
• Optimization is the process of creating some thing
that is as effective as possible.

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What would you do; minimize or maximize..??

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If you needs to visit Valia and Jhagadia. What way would you choose & why..??

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 Introduction to Process Optimization
The goal of optimization is to find the values of the variables in a process which yield the
best value of the performance criterion.

The method chosen for any particular case for optimization will depend primarily on
• the character of the objective function and whether it is known explicitly,
• the nature of the constraints, and
• the number of independent and dependent variables.

The general objective in optimization is to choose, keeping in view the various constraints,
a set of values of the variables that will produce the desired optimum response for the
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 Scope and hierarchy of optimization

• Optimization applications can be found in almost all areas of engineering.

• Typical problems in chemical engineering arise in:
• process design,
• process control,
• model development,
• process identification, and
• real-time optimization

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 Scope and hierarchy of optimization
Optimization can take place at many levels in a company, ranging from:
• A complex combination of plants and
• Distribution facilities down through individual plants,
• Combinations of units,
• Individual pieces of equipment,
• Subsystems equipment, or
• Even smaller entities.

Optimization problems can be found at all these levels.

Thus, the scope of an optimization problem can be the entire company, a plant, a process,
a single unit operation, a single piece of equipment in that operation, or any intermediate
system between these.
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 Hierarchy level of optimization

In a typical industrial company optimization can be used in

three areas (levels):

1. Management
2. Process design and equipment specification
3. Plant operations

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 Hierarchy level of optimization
Management makes decisions concerning
• project evaluation,
• product selection,
• corporate budget,
• investment in sales versus research and development, and
• new plant construction (when and where)
At management level much of the available information may be qualitative or has a high
degree of uncertainty.
In general, the magnitude of the objective function, as measured in dollars, is much larger at
the management level than at the other two levels.
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 Hierarchy level of optimization
Individuals engaged in process design and equipment specification are concerned with the
choice of a process and nominal operating conditions.

They answer questions such as:

• Do we design a batch process or a continuous process?
• How many reactors?
• What should the configurations of the plant be, and
• how do we arrange the processes so that the operating efficiency is at a maximum?
• What is the optimum size of a unit or combination of units?

Such questions can be resolved with the aid of so-called process simulators

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 Hierarchy level of optimization
Other, more specific decisions are made in process design, including the actual choice
of equipment and the selection of construction materials of various process units.

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 Hierarchy level of optimization
Process design and equipment specification is usually performed prior to the implementation
of the process, and
Management decisions to implement designs are usually made far in advance of the process
design step.

Optimization of operating conditions is carried out monthly, weekly, daily, hourly, or even, at
the extreme, every minute.
Plant operations are concerned with operating controls for a given unit at certain
temperatures, pressures, or flowrates that are the best in some sense

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Hierarchy of levels of optimization

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 EXAMPLES OF APPLICATIONS OF OPTIMIZATION
• Determining the best sites for plant location.
• Routing tankers for the distribution of raw material & products.
• Sizing and layout of a pipeline.
• Designing equipment and an entire plant.
• Scheduling maintenance and equipment replacement.
• Operating equipment, such as reactors, columns, and absorbers.
• Evaluating plant data to construct a model of a process.
• Minimizing inventory charges.
• Allocating resources or services among several processes.
• Planning and scheduling construction.
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 What is a Function?

• Is a rule that assigns to every choice of x a unique value y =ƒ(x).

• Domain of a function is the set of all possible input values (usually x), which allows
the function formula to work.
• Range is the set of all possible output values (usually y), which result from using the function
formula.
Problem Statements
x = x1 , x 2 ,, x n 
T
Given a design vector
An objective function f(x)
A set of equality constraints g(x)=0
A set of inequality constraints, h(x)0
The general problem formulation:

min f (x )
x

s.t. g (x ) = 0
h ( x)  0
 Objective function
The objective function in a mathematical optimization problem is the real-valued
function whose value is to be either minimized or maximized over the set of feasible
alternatives.
In problem below, the function f (x) is the objective function which is to be
minimized

min f (x )
x

s.t. g (x ) = 0
h ( x)  0
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Essential features of optimization problem

Every optimization problem contains three essential categories:

1. At least one objective function to be optimized

(profit function, cost function, etc.).

2. Equality constraints (equations).

3. Inequality constraints (inequalities).

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Essential features of optimization problem- Continued
feasible solution:
Feasible solution of the optimization problem is a set of variables that
satisfy constraints (equality &/or inequality) to the desired degree of
precision.

In the figure; the feasible region consists of a line bounded by two

inequality constraints.

Optimal solution:
It is a set of values of the variables that satisfy the components of
constraints (equality &/or inequality); this solution also provides
an optimal value for the objective function.
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Essential features of optimization problem- Continued

• An objective function is defined as the one which needs to be either maximized or

minimized.
• The objective function may be technical or economic.
• Examples of economic objective are profits, costs of production etc..
• Technical objective may be the yield from the reactor that needs to be maximized,
minimum size of an equipment, reflux ratio, product purity etc..
• Technical objectives are ultimately related to economics.

• Underdetermined system: If all the design variables are fixed. There is no optimization.
Thus one or more variables is relaxed and the system becomes an underdetermined system
which has at least in principle number of solutions.
 Essential features of optimization problem- Continued

• Competing influences:
In most of the optimization problems, there would be some set of variables which has
opposite influence on the objective function. Such competing influences require some
balancing and hence result in typical optimization problems.

• Restrictions:
Usually the optimization is done keeping certain restrictions or constraints. Thus, the amount
of raw material may be fixed or there may be other design restrictions.
Hence in most problems the absolute minimum or maximum is not needed but a restricted
optimum i.e. the best possible in the given condition
GENERAL PROCEDURE FOR SOLVING OPTIMIZATION PROBLEMS

1. Analyze the process itself so that the process variables and specific characteristics of
interest are defined; that is, make a list of all of the variables.

2. Determine the criterion for optimization, and specify the objective function in terms of the
variables together with coefficients. This step provides the performance model.

3. Using mathematical expressions, develop a valid process or equipment model that relates
the input-output variables of the process and associated coefficients.
• Include both equality and inequality constraints.
• Use physical principles, empirical relations, implicit concepts, and external restrictions.
• Identify the independent and dependent variables to get the number of degrees of freedom.

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GENERAL PROCEDURE FOR SOLVING OPTIMIZATION PROBLEMS

4. If the problem formulation is too large in scope:

(a) break it up into manageable parts or
(b) simplify the objective function and model

5. Apply a suitable optimization technique to the mathematical statement of the problem.

6. Check the answers, and examine the sensitivity of the result to changes in the coefficients
in the problem and the assumptions.

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 OBSTACLES TO OPTIMIZATION

1. The objective function or the constraint functions may have finite discontinuities in the
continuous parameter values. For example, the price of a compressor or heat exchanger
may not change continuously as a function of variables such as size, pressure,
temperature, and so on. Consequently, increasing the level of a parameter in some ranges
has no effect on cost, whereas in other ranges a jump in cost occurs.

2. The objective function or the constraint functions may be nonlinear functions of the
variables.

3. The objective function or the constraint functions may be defined in terms of complicated
interactions of the variables. A familiar case of interaction is the temperature and pressure
dependence in the design of pressure vessels.
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 OBSTACLES TO OPTIMIZATION

4. The objective function or the constraint functions may exhibit nearly "flat“ behavior for
some ranges of variables or exponential behavior for other ranges. This means that the
value of the objective function or a constraint is not sensitive or is very sensitive,
respectively, to changes in the value of the variables.

5. The objective function may exhibit many local optima, whereas the global optimum is
sought. A solution to the optimization problem may be obtained that is less satisfactory
than another solution elsewhere in the region. The better solution may be reached only by
initiating the search for the optimum from a different starting point.

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 Problem formulation
A Chemical engineer designs a cylindrical pressure vessel which should hold 62.8 m3
solvent. Formulate the problem as a linear programming model in order to determine
optimum radius (r) of the base and optimum height (h) of vessel so as to minimize the
surface area
Find r and h such that Surface area SA = 2.𝜫.r2 + 2. 𝜫.r.h is minimized
s. t.
v = 𝜫.r2.h = 62.8 ;
h => 0,
r=>0

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Few Numerical; problem formulations

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A cylindrical container is designed to hold 20π m3 of liquid. The material for the top and
bottom costs $10 per m2 and material for the sides costs $8 per m2. Find the radius (r) of the
base and height (h) of the most economical container. (Solved in your class notes)

Solution on board..
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Find the largest possible volume of a right circular cylinder that
can be inscribed in a sphere with radius 2m.

Solution on board..
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There are 50 apple trees in an orchard. Each tree produces 800 apples. For each additional tree planted in
the orchard, the output per tree drops by 10 apples. How many trees should be added to the existing orchard
in order to maximize the total output of trees ?

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 y

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The base of a rectangle is on the x-axis and its two upper vertices are on
the parabola y=16-x2. Of all such rectangles, what are the dimensions of
the one with greatest area?

Solution on board..

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 A box with a square base and open top is to hold 1000cm3. Find the
dimensions that require the least material (assume uniform thickness of
material) to construct the box.

Determine the optimum L/D ratio for a cylindrical storage vessel.

Compare it with the thumb rule L/D = 3. List the necessary assumptions.
(GTU, Sep 2013)

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Questions asked in GTU examination
1. Describe the six steps used to solve optimization problem
2. Describe the obstacles to optimization.
3. What is Optimization? List the six general steps for the analysis and solution of
optimization problems.
4. Discuss essential feature of optimization problem.
5. A box with a square base and open top is to hold 1000cm3. Find the
dimensions that require the least material (assume uniform thickness of
material) to construct the box.
6. Find the largest area of the largest rectangle with its lower base on the x axis
and whose corners are bounded at the top by the curve y= 10 – x2

7. Explain the concept of optimization and give examples of application of

optimization in chemical industries.
8. A cylindrical container is designed to hold 20π m3 of liquid. The material for the
top and bottom costs $10 per m2 and material for the sides costs $8 per m2.
Find the radius (r) of the base and height (h) of the most economical
container.
9. Explain the meaning of following terms for optimization: Feasible solution,
feasible region, optimal solution, underdetermined model and over
determined model.

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