Tối Ưu Hóa và Vận Hành Các Quy

Trình Công Nghệ Hóa Học

(Optimization and Operation of
Chemical Processes)

Chapter 6. Optimization and its

applications in Chemical Engineering
 Tài liệu tham khảo

 [1] Thomas F. Edgar, David M. Himmelblau, Leon S. Lasdon,

(2001). Optimization of Chemical Processes, McGraw - Hill,
New York
 [2] Ioannis K. Kookos, (2022), Practical Chemical Process
Optimization, With MATLAB® and GAMS®, Springer
 [3] Gavin Towler and R K Sinnott. (2013). Chemical Engineering
Design: Principles, Practice and Economics of Plant and
Process Design, Second Edition. Elsevier.
 [4] A. Rabindran, K. M. Ragsdell, and G. V. Reklaitis, (2006),
Engineering Optimization, 2nd Ed, Wiley
1. Introduction
 Why optimize ?

• Optimization is an intrinsic part of design: the designer

seeks the best, or optimum, solution to a problem.

• Optimization is also used to optimize production

operations

• Results: attain improved designs; maximize profits;

reduce cost of productions.

The design objective
Design objective and objective function
Constraints
Constraints
 Constraints

The effect of constraints is to limit the parameter space

 Constraints
Overconstrained problem
 Degrees of Freedom

If the problem has n variables and m equality constraints then it

has n−m degrees of freedom
If n=m : there are no degrees of freedom
If m >n: the problem is overspecified
Usually m<n and n−m is the number of parameters (decision
variables) that can be independently adjusted to find the optimum

When inequality constraints are added, they generally set bounds

on the range over which parameters can be varied and hence
reduce the space in which the search for the optimum is carried out
 Trade-off
The optimal value of objective function is usually determined
by a trade-off between two or more effects

• Reduced investment (or operation) cost versus higher product

purity in distillation columns
• More heat recovery versus cheaper heat-exchange network
• Higher reactivity at high pressure requires more expensive
reactors and higher compression costs
• Fast reactions at high temperature versus product degradation
• Marketable by-products versus more plant expense
Trade-off
Multivariable
Optimization
Problem formulation
 Convexity
A convex feasible region: any point on a straight line
between any two points inside the feasible region also lies
within the feasible region

Convex feasible region Nonconvex feasible region

 Convexity
Problems with nonconvex feasible regions are prone to
convergence to local minima
 Convexity

“Linear problems” (all constraints are linear) are convex

problems and can be solved to global optimality

With nonlinear problems (at least one constraint is

nonlinear): there is a possibility that the feasible region is

nonconvex.
A 2-D constrained minimum.

min f   x1  3   x2  4 
2 2

subject to
x1  0
x2  0
5  x1  x2  0
2.5  x1  x2  0

The minimum is located at

(2,3) where f=2.
Another 2-D constrained minimum.

min f   x1  2    x2  2 
2 2

subject to
x1  0
x2  0
5  x1  x2  0
2.5  x1  x2  0
 Optimization Programming Languages
• GAMS - General Algebraic Modeling System
• LINDO - Widely used in business applications
• AMPL - A Mathematical Programming
Language
• Others: MPL, ILOG

Optimization program is written in the form of an

optimization problem
optimize: y(x) economic model
subject to: fi(x) = 0 constraints
Software with Optimization Capabilities

• Excel – Solver
• MATLAB
• MathCAD
• Mathematica
• Maple
• Others
2. General Formulation of
Optimization Problems
 Problem Structure
1. Objective Function: It is usually formulated
on the basis of economic criterion, e.g.
profit, cost, energy and yield, etc., as a
function of key variables of the system under
study.
2. Process Model: It is used to describe the
interrelations of the key variables, which are
represented with equality and inequality
constraints.
EXAMPLE OF OBJECTIVE FUNCTION:
OPTIMUM THICKNESS OF INSULATION
Example of Objective Function –
Optimum Thickness of Insulation
Objective
function

Key variable
Essential Features of Optimization
Problems
1. At least one objective function, usually an
economic model;
2. Equality and inequality constraints.

• Part 3 is the mathematical formulation of the

process model.
• A feasible solution satisfies both the equality and
inequality constraints.
• An optimal solution is a feasible solution that
optimizes (minimizes or maximizes) the objective
function.
The dashed lines represents
the side of inequality
constraint in the plane that
forms part of the infeasible
region.
 Mathematical Notation

max f ( x) Objective function

x

subject to
h( x )  0 Equality constraints

g( x )  0 Inequality constraints

where
x   x1 x2  x n 
T

T
h( x )   h1  x1 , x2 ,, xn  h2  x1 , x2 ,, xn   hme  x1 , x2 ,, xn 
T
g( x )   g1  x1 , x2 ,, xn  g 2  x1 , x2 ,, xn   g mi  x1 , x2 ,, xn 
mi  me n  me
Economic Objective Function

Objective function
= annual profit
= annual income
- annual operating costs
- annualized capital costs
EXAMPLE OF OBJECTIVE FUNCTION:
OPTIMUM THICKNESS OF INSULATION
rate of heat loss
1
Q  UAT  AT
x / k  1 / hc
energy savings
Q0  Q  Q ( x  0)  Q ( x )
AT
 hc AT  Eq. (b)
x / k  1 / hc
cost of installed insulation per
unit area
Cins  C0  C1 x
Let r be the fraction of the installed cost to be paid each year to
the bank. Let the value of the heat lost from the pipe be H,
($/106kJ). Let Y be the number of hours per year of operation.
Then:
The annualized capital cost is: r(Co+ C1x)A
The objective function to be maximized is the annual profit,
which is the annual saving less the annualized capital cost:

Eq. (c)
Tham khảo file kèm theo “Chuong 6 (Supporting Document) -
Tinh toan kinh te.pptx” về cách tính toán, xác định hệ số r
 3. Basic Mathematical
Concepts in Optimization
Problems
 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.
 What is a Function?
• Unconstrained and constrained
function
– Unconstrained: when domain is the entire
set of real numbers R
– Constrained: domain is a proper subset
of R
• Continuous, discontinuous and
discrete
 What is a Function?
• Monotonic and unimodal functions
– Monotonic:

– Unimodal:
ƒ(x) is unimodal on the interval if and only if it
is monotonic on either side of the single optimal point x*
in the interval.
Unimodality is an extremely important functional
property used in optimization.
A monotonic increasing function A monotonic decreasing function

An unimodal function
 Optimality Criteria
• Local and global optimum
 Identification of Single-Variable Optima
• For finding local minima (maxima)

AND

• These are necessary conditions, i.e., if they are

not satisfied, x* is not a local minimum
(maximum). If they are satisfied, we still have no
guarantee that x* is a local minimum (maximum).
 Stationary Point and Inflection Point
A stationary point is a point x* at which

• An inflection point or saddle-point is a stationary

point that does not correspond to a local
optimum (minimum or maximum).

• To distinguish whether a stationary point is a

local minimum, a local maximum, or an
inflection point, we need the sufficient conditions
of optimality.
 Theorem
• Suppose at a point x* the first
derivative is zero and the first nonzero
higher order derivative is denoted by
n.
– If n is odd, then x* is a point of inflection.
– If n is even, then x* is a local optimum.
• Moreover:
– If that derivative is positive, then the point
x* is a local minimum.
– If that derivative is negative, then the
point x* is a local maximum.
 An Example

• Thus the first non-vanishing derivative is 3 (odd), and x = 0 is an

inflection point.
 An Example

Stationary points x = 0, 1, 2, 3

-Local minimum
-Local maximum
-Local minimum

At x = 0 - Inflection point
 Continuity of a Function
A function f ( x ) is continous at a point x0
if
(a) f ( x0 ) exists
(b) lim f ( x) exists
x  x0

(c) lim f ( x )  f ( x0 )
x  x0

If f ( x ) is continuous at every point in a region R,

then f ( x ) is said to be continous throughout R.
Functions with Discontinuities
4. Illustration
Examples
EXAMPLE: Gas Processing Problem
(Chemical/Petroleum Engineering Problem)

• Company receives a fixed amount of raw gas each week.

• Processes it to produce two grades of heating gas, regular and premium quality.
• Each yields different profits, and involves different time and on-site storage constraints.
• Objective: maximize profit without violating the material, time, and storage constraints
Linear Programmin g Formulatio n :
Regular gas : x1 Premium gas : x2

Maximize Profit : Z  150 x1  175 x2

Total raw gas used : 7 x1  11 x2  77 (Material Constraint )
Total hours worked : 10 x1  8 x2  80 (Time Constraint )
x1  9 (" Regular" Storage Constraint )
x2  6 (" Premium" Storage Constraint )
x1 , x2  0 (Positive Constraint s)
Solve using:
1. Graphical Method
2. Simplex Method
3. Excel solver (Simplex LP)
Graphical Solution
Regular gas : x1 Premium gas : x2

Z  150 x1  175 x2

(1) 7 x1  11 x2  77 (Material Constraint )

(2) 10 x1  8 x2  80 (Time Constraint )
(3) x1  9 (" Regular" Storage Constraint )
(4) x2  6 (" Premium" Storage Constraint )
(5, 6) x1 , x2  0 (Positive Constraint s)
Excel Solution
Gas Processing Problem
*Write down the equations on the Excel Sheet.
*Demonstrate how to use the solver in Excel (DATA  Solver) (fileoptionsadd-ins)
Excel Solution
 Energy balance for heat exchanger 1:

(300  T1 )  (T5  100)

Q1  U1 A1 (Tln )1  U1 A1 (Ta lg )1  U1 A1
2
Q1  wC Cp (T1  100)  wC pH (300  T5 )

Energy balance for heat exchanger 2:

(400  T2 )  (T4  T1 )
Q2  U 2 A2 (Tln )2  U 2 A2 (Ta lg )2  U 2 A2
2
Q2  wC Cp (T2  T1 )  wC pH (400  T4 )

Energy balance for heat exchanger 3:

(600  500)  (T3  T2 )

Q3  U 3 A3 (Tln )3  U 3 A3 (Ta lg )3  U 3 A3
2
Q3  wC Cp (500  T2 )  wC pH (600  T3 )
 Energy balance for heat exchanger 1:

(300  T1 )  (400  T1  100)

wC Cp (T1  100)  U1 A1
2
Or : wC Cp (T1  100)  U1 A1 (300  T1 )
T5  400  T1

Energy balance for heat exchanger 2:

C (400  T2 )  (400  T1  T2  T1 )
wC (T2  T1 )  U 2 A2
p
2
(400  T2 )  (400  T2 )
Or : wC Cp (T2  T1 )  U 2 A2  U 2 A2 (400  T2 )
2
T4  400  T1  T2
 Energy balance for heat exchanger 3:

(600  500)  (100  T2  T2 )

wC Cp (500  T2 )  U 3 A3
2
Or : wC Cp (500  T2 )  U 3 A3100
T3  100  T2
Then, the problem formulation is:

Min( A1  A2  A3 )
 wC Cp (T1  100) wC Cp (T2  T1 ) wC Cp (500  T2 ) 
 Min    
 U (300  T ) U (400  T ) U 3100
 1 1 2 2 
Subjected to constrained:
(temperature difference in shell and
300  T1  20 tube heat exchangers is at least 20 oF =
400  T2  20 11 oC)
Residence time  for CSTR and PFR are given by: