Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Numerical Methods for Chemical Engineers

Chapter 1: Introduction
Saharudin Haron
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Chemical Engineering, Computer & Numerical Methods

Role of Chemical Engineers
Chemical engineering covers basic skill in mathematics, chemistry, physic and biology, also engineering practical aspect. Its definition was purposely general because chemical engineers can work in many types of industry. Chemical engineers involve in chemical process that transform raw material into product. It covers all aspect of design, testing, scale-up, operation, control and optimizations. These processes involve solution to huge system of algebraic equation, nonlinear and complex equation, which are difficult to be solved analytically.
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Noncomputer Problem Solving

Engineers approached to solve problems during pre-computer era: a) Analytical methods Adv - provide excellent insight into the behavior of some systems Disadv - only for simple linear models or simple geometry and low dimensionality b) Graphical solutions Adv - able to characterize the behavior of systems Disadv - the results are not precise & limited to three or less dimensions. c) Calculators approaches Adv - perfectly adequate for solving complex problems manually Disadv - the calculations are slow, tedious & consistent results are elusive

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Numerical Methods in Engineering Problems Solving

What is Numerical methods? A techniques by which mathematical problems are formulated so that they can be solved with arithmetic operations It involves large numbers of tedious arithmetic calculations Advantages of numerical methods (NM): NM are extremely powerful problem-solving tools Capable of handling large systems of equation, complicated geometries etc., that are often impossible to solve analytically. NM are an efficient vehicle for learning to use computers It is an effective way to learn programming by writing the computer programs. NM provide a vehicle to reinforce the understanding of mathematics This is done by reducing higher mathematics to basic arithmetic operations.
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Computer and Engineering Problems Solving

With the development of fast, efficient digital computer, the role of numerical methods in engineering problem solving has increased dramatically in recent years. Although they have great potential utility, computers are practically useless without a fundamental understanding of how engineering systems work. This understanding is normally gained from empirical and theoretical analysis, and is most useful when it is expressed in the form of a mathematical model.

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Problem Solving Process

Problem ProblemDefinition Definition

Theory - material balance - heat balance - momentum balance

Mathematical Mathematical model model

problem solving tool computers, statistics numerical methods graphic

Data - experiment - survey

Implementation Implementation

scheduling, optimizing communication, control

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Problem Solving Process

ENGINEERING ENGINEERINGPROBLEMS PROBLEMS

MATHEMATICAL MATHEMATICALMODELS MODELS Numerical Method as a tool ANSWER ANSWER in inthe theform formof ofprofiles profilesor ornumber number
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Mathematical Model
Equations that expresses the essential features of a physical systems Represented as a functional relationship in the form of Dependent Variables = f (independent, parameters, forcing function) variables Dependent Variables - Reflects the behavior or state of the system Independent Variables - Dimensions, such as time and space Parameters - Reflective of the systems properties or composition Forcing Function - External influence acting upon it

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Force on falling parachutist

Mainly from second law of thermodynamics ==> F = ma The model then can be derived with

FU = - cv

m dv = F dt
The force acting on the body : F = FU + FD

dv = mg cv dt

c dv = g v m dt v( t ) = gm 1 e ( c / m ) t c

FD= mg

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Analytical Solution
A parachutist with a mass of 68.1 kg jumps out of a stationary hot air balloon. Using the previous equation compute the velocity prior opening the chute. The drag coefficient is equal to 12.5 kg/s. v( t ) =
t, s 0 2 4 6 8 10 12 Infinity

9.8(68.1) 1 e (12.5 / 68.1)t 12.5

v, m/s

53.39 1 e (12.5 / 68.1) t

v, m/s 0.00 16.40 27.77 35.64 41.10 44.87 47.49 53.39

terminal velocity

40 20 t, s
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Numerical Solution
The time rate of change can mathematically formulated as
dv v = v(ti+1) v(ti ) ti+1 ti dt t c v(ti +1 ) v (ti ) = g v( t i ) m ti +1 ti

g c v (t ) (t t ) v (ti +1 ) = v (ti ) + i i +1 i m
New value = old value + (slope)(step size)

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Finite Difference Method

v(ti+1) True slope

v
v(ti)

dv dt

Approximate Slope

v v(ti +1 ) v (ti ) = t ti +1 ti
ti ti+1

t
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Numerical Solution
Perform the same computation as the previous example. Employ a step size of 2 s for the calculation. 9.8 12.5 (0) 2 = 19.60 m / s v = 0+ 68.1 12.5 2 = 32.00 m / s v = 19.60 + 9 . 8 ( 19 . 60 ) 68.1
v, m/s

t, s 0 2 4 6 8 10 12 Infinity

v, m/s 0.00 19.60 32.00 39.85 44.82 47.97 49.96 53.39

terminal velocity

40 20

12
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Mathematical Background
Mathematical problems that are covered in this course: Roots of Equations Systems of linear algebraic equations (matrix operation) Curve fitting Regression Interpolation Integration (finding an area) Ordinary differential equation

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Roots of Equations
Concern with the values of parameters that satisfies a single equation Valuable for solving design equations especially to find parameters

f(x)

Solve f(x) = 0 for x

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Linear Algebraic Equations

Similar to roots of equations but dealing with values that satisfy equations A set of values are set to satisfies a set of linear algebraic equations Normally originate in mathematical modeling of large system

f(x) Solution

Given the as and cs, solve a11x1 + a12x2 = c1 a21x1 + a22x2 = c2 for the xs

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

In certain occasion we have to fit curves to data points Regressions - Experimental data
due to significant error associated with data deriving a single curve without matching any individual points

Curve fitting

Interpolation - Prediction of intermediate value

To fit data a curve directly through the data points Use the curve to predict the next data value

f(x)
Regression (x)

f(x)
Interpolation

(x)
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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Integration
Determination of area under the curve Calculation of of total quantities based on discrete measurements Play an important role in the solution of differential equations

Integration

f(x)

I=

b a f ( x )dx
x

Find the area under the curve

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

Ordinary differential equations

Great significant in engineering practice Many physical laws are in term of rate of change rather than magnitude Use to predict or model forecasting Initial value problem Final value problem Given y

dy y = f (t , y ) dt t
Solve for y as a function of t
t

Slope = f(ti,yi)
ti ti+1 t

yi +1 = yi + f (t, y )t

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Chemical Engineering Numerical Method copyright PSE- FKKKSA, UTM

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