SEMESTER II FINAL Assessment [2019-2020]

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Soran University - Faculty of Engineering 1st Attempt ]

Chemical Engineering Department, 4th Stage ATTEMPT

Module Title: Numerical Methods II

Module Leader: Mahfouz Rostamzadeh Name of Student:

Date of Final Assessment: 17/06/2020

Date and Time for Report Uploading: from 09:00, 17.06.2020 to 09:00, 22.06.2020.
(Duration: 5 days=120 hours)
Problem Solving
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Chemical Engineering Department, Faculty of Engineering

Soran University

Applications of Optimization in Chemical Engineering

Prepared by: Kubra Edris Rasul

Module Leader: Dr. Mahfouz Rostamzadeh

June 13, 2020

This report submitted in fulfillment of the requirements for Course Numerical Methods II, 4th stage,
Department of Chemical Engineering, Faculty of Engineering, Soran University, for the final assessment
in 2nd semester of academic year 2019-2020.

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ABSTRACT

Techniques of optimization used in chemical processes are discussed. Chemical processes consist of a
number of multi-variable, non-linear, and restricted blocks. The overall performance of the system
depends on optimum operation of each block. So each element has to be optimized to get the best overall
outcome possible. This makes it very important to choose a good optimization algorithm.

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INTRODUCTION AND DEFINITION

Optimization is the act of obtaining the best result under given circumstances. In design, construction,
and maintenance of any engineering system, engineers have to take many technological and managerial
decisions at several stages. The ultimate goal of all such decisions is either to minimize the effort
required or to maximize the desired benefit. Since the effort required or the benefit desired in any
practical situation can be expressed as a function of certain decision variables, optimization can be
defined as the process of finding the conditions that give the maximum or minimum value of a function. It
can be seen from Fig. 1.1 that if a point x∗ corresponds to the minimum value of function f(x), the same
point also corresponds to the maximum value of the negative of the function, −f(x). Thus without loss of
generality, optimization can be taken to mean minimization since the maximum of a function can be
found by seeking the minimum of the negative of the same function. In addition, the following operations
on the objective function will not change the optimum solution x∗ (see Fig. 1.2):
1. Multiplication (or division) of f(x) by a positive constant c.
2. Addition (or subtraction) of a positive constant c to (or from) f(x).
There is no single method available for solving all optimization problems efficiently. Hence a number of
optimization methods have been developed for solving different types of optimization problems. The
optimum seeking methods are also known as mathematical programming techniques and are generally
studied as a part of operations research. Operations research is a branch of mathematics concerned with
the application of scientific methods and techniques to decision making problems and with establishing
the best or optimal solutions. The beginnings of the subject of operations research can be traced to the
early period of World War II. During the war, the British military faced the problem of allocating very
scarce and limited resources (such as fighter airplanes, radars, and submarines) to several activities
(deployment to numerous targets and destinations). Because there were no systematic methods available
to solve resource allocation problems, the military called upon a team of mathematicians to develop
methods for solving the problem in a scientific manner. The methods developed by the team were
instrumental in the winning of the Air Battle by Britain. These methods, such as linear programming,
which were developed as a result of research on (military) operations, subsequently became known as the
methods of operations research.

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Figure 1.1 Minimum of f(x) is same as maximum of −f(x).

Figure 1.2 Optimum solution of c f(x) or c + f(x) same as that of f(x)

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TYPES OF OPTIMIZATION

 Linear programming (LP), a type of convex programming, studies the case in which the
objective function f is linear and the constraints are specified using only linear equalities and
inequalities. Such a constraint set is called a polyhedron or a polytope if it is bounded. Linear
programs are problems that can be expressed in canonical form as

Standard form is the usual and most intuitive form of describing a linear programming
problem. It consists of the following three parts:
 A linear function to be maximized
e.g.
 Problem constraints of the following form

e.g.
 Non-negative variables
e.g.
The problem is usually expressed in matrix form, and then becomes:

Other forms, such as minimization problems, problems with constraints on alternative forms, as well as
problems involving negative variables can always be rewritten into an equivalent problem in standard
form.

 Integer programming (IP) studies linear programs in which some or all variables are constrained
to take on integer values. This is not convex, and in general much more difficult than regular
linear programming.

An integer linear program in canonical form is expressed as:

And an ILP in standard form is expressed as

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Where c, b are vectors and A is a matrix, where all entries are integers. As with linear programs,
ILPs not in standard form can be converted to standard form by eliminating inequalities,
introducing slack variables (s) and replacing variables that are not sign-constrained with the
difference of two sign-constrained variables

 Mixed integer nonlinear programming (MINLP) refers to optimization problems with

continuous and discrete variables and nonlinear functions in the objective function and/or the
constraints. MINLPs arise in applications in a wide range of fields, including chemical
engineering, finance, and manufacturing. The general form of a MINLP is

Where each ci(x, y) is a mapping from Rn to R, and E and I are index sets for equality and
inequality constraints, respectively. Typically, the functions f and ci have some smoothness
properties, i.e., once or twice continuously differentiable.

Mixed integer linear programming (MILP)

A mixed-integer linear program (MILP) is a problem with
I. Linear objective function, fTx, where f is a column vector of constants, and x is the column vector
of unknowns
II. Bounds and linear constraints, but no nonlinear constraints
III. Restrictions on some components of x to have integer values

In mathematical terms, given vectors f, lb, and ub, matrices A and Aeq, corresponding
vectors b and beq, and a set of indices intcon, find a vector x to solve

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 Quadratic programming (QP) allows the objective function to have quadratic terms, while the
feasible set must be specified with linear equalities and inequalities. For specific forms of the
quadratic term, this is a type of convex programming. Its general form is

where B ∈ lRn×n is symmetric, A1 ∈ lRm×n , A2 ∈ lRp×n, and b ∈ lRn , c ∈ lRm , d∈lRp

.
 Nonlinear programming (NLP) studies the general case in which the objective function or
the constraints or both contain nonlinear parts. This may or may not be a convex program. In
general, whether the program is convex affects the difficulty of solving it. Let n, m, and p be
positive integers. Let X be a subset of Rn, let f, gi, and hj be real-valued functions on X for
each i in {1… m} and each j in {1… p}, with at least one of f, gi, and hj being nonlinear.
A nonlinear minimization problem is an optimization problem of the form

A nonlinear maximization problem is defined in a similar way.

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APPLICATION OF OPTIMIZATION IN CHEMICAL ENGINEERING

A) HEAT TRANSFER AND ENERGY CONSERVATION

Optimization for convective heat transfer plays a significant role in energy saving and high-
efficiency utilizing. We compared two optimization principles for convective heat transfer, the
minimum entropy generation principle and the entransy dissipation extremum principle, and
analyzed their physical implications and applicability. We derived the optimization equation for
each optimization principle. The theoretical analysis indicates that both principles can be used to
optimize convective heat-transfer process, subject to different objectives of optimization. The
minimum entropy generation principle, originally derived from the heat engine cycle process,
optimizes the convective heat-transfer process with minimum usable energy dissipation focusing
on the heat–work conversion.

B) SEPARATIONS
Is a method that converts a mixture or solution of chemical substances into two or more distinct
product mixtures. We can used optimization in separation process such us, Nonsharp distillation
sequences are widely used in industrial separation processes; however, most current research has
not discussed this topic, except in sequences with heat integration under special operating
conditions, including complex columns. The sequence with nonsharp separation has the features
of general distillation sequences, which are usually optimized by adjusting the separation
sequence and the design/operation parameters of each column in the sequence, making the
optimization a mixed integer nonlinear programming (MINLP) problem, which is usually hard to
solve

c) OPTIMIZATION OF FLUID
Flow systems encompasses a wide-ranging scope of problems. In water resources planning the
objective is to decide what systems to improve or build over a long time frame. In water distribution
networks and sewage systems, the time frame may be quite long, but the water and sewage flows
have to balance at the network nodes. In pipeline design for bulk carriers such as oil, gas, and
petroleum products, specifications on flow rates and pressures (including storage) must be met by
suitable operating strategies in the face of unusual demands. Simpler optimization problems exist in
which the process models represent flow through a single pipe, flow in parallel pipes, compressors,
heat exchangers, and so on. Other flow optimization problems occur in chemical reactors, for which
various types of process models have been proposed for the flow behavior, including well-mixed
tanks, tanks with dead space and bypassing, plug flow vessels, dispersion models.

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D) OPTIMIZATION OF CHEMICAL REACTOR AND REACTOR NETWORK

The reactor is the most influential unit operation in many chemical processes. Reaction systems
and reactor design often determine the character of the flowsheet. However, research in reactor
network synthesis has met with limited success because of nonlinear reaction models, uncertain
rate laws, and numerous possible reactor types and networks. The optimal reactor network target
with respect to a specific objective function, and the problem is formulated as a compact mixed
integer nonlinear program

E) OPTIMIZATION OF AIR POLLUTION CONTROL SYSTEM

A controller directs operation of an air pollution control (APC) system performing a process to
control emissions of a pollutant. The process has multiple process parameters (MPPs), one or
more of the MPPs being a controllable process parameters (CTPPs) and one of the MPPs being an
amount of the pollutant (AOP) emitted by the system. A user input device identifies an
optimization objective. A control processor determines a set point for at least one of the one or
more CTPPs based on the current values of the MPPs and the identified optimization objective,
and directs control of one of the at least one CTPP based on the determined set point for that
CTPP.

PRACTICAL EXAMPLES

MINIMUM WORK OF COMPRESSION

In this example we describe the calculation of the minimum work for ideal compressible adiabatic flow
using two different optimization techniques, (a) analytical, and (b) numerical. Most real flows lie
somewhere between adiabatic and isothermal flow. For adiabatic flow, the case examined here, you
cannot establish a priori the relationship between pressure and density of the gas because the temperature
is unknown as a function of pressure or density, hence the relation between pressure and

Figure (2)
density is derived using the mechanical energy balance. If the gas is assumed to be

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ideal, and k = C,IC, is assumed to be constant in the range of interest from p1, to p4,,
you can make use of the well-known relation

in getting the theoretical-work per mole

(or mass) of gas compressed for a single-stage
compressor

Where TI is the inlet gas

temperature and R the ideal gas constant For a three-stage compressor with
intercooling back to TI between stages as shown in Figure (2), the work of compression from p1, to p4 is

We want to determine the optimal interstage pressures p2, and p3, to minimize keeping p1, and
p4 fixed.

Analytical solution. We set up the necessary conditions using calculus and also a test to ensure that the
extremum found is indeed a minimum.

The simultaneous solution of Equations (d) and (e) yields the desired results

So that the optimal values of p, and p3 in terms of pl and p4 are

With these conditions for pressure, the work for each stage is the same. To check the sufficiency
conditions, we examine the Hessian matrix of (after substituting
To see if it is positive-definite

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The two principal minors (the two diagonal elements) must be positive because are both
positive, and the determinant of

Is also positive, hence is positive-definite.

Numerical solution. Numerical methods of solution do not produce the general solution given by
Equations (f) and (g) but require that specific numerical values be provided for the parameters and give
specific results. Suppose that p1, = 100 kPa and p4, = 1000 kPa. Let the gas be air so that k = 1.4. Then (k

- 1)/k = 0.286. Application of the BFGS algorithm to minimize in Equation (c) as a function of p2
and p, starting with p2 = p3 = 500 yields

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Reference

1. Thomas F. Edgar, David. M. Himmelblau and Leon S. Lasdon, “Optimization of chemical

processes”, 2nd Edition, McGraw Hill, New York, 2001.
2. Engineering Optimization Theory and Practice Fourth Edition Singiresu S. Rao
3. Optimization in Chemical Engineering Author(s): Suman Dutta Publisher: Cambridge
University PressYear: 2016
4. Engineering Optimization: Methods and Applications, Second Edition Author(s): A.
Ravindran, K. M. Ragsdell, G. V. Reklaitis(auth.) Year: 2006

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