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REACTOR ANDGREEN CHEMISTRYvvREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRYREACTOR ANDGREEN CHEMISTRY

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Chapter 4 Unconstrained optimization

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Why are numerical methods ?

Attack to minimization problemdirectly by the numerical methods

For analytical method

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Step size

Gradient

What are numerical methods ?

Numerical methods that search for an extremum by usingfunction and sometimes derivative values of 𝑓 𝑋 at asequence of trial points 𝑋1, 𝑋2… until 𝑓 𝑋𝑛+1 − 𝑓 𝑋𝑛 < 𝜀

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Procedure for numerical methods

• Starting at 𝑋𝑜 in a certain direction Ԧ𝑠𝑜Step 1

• Move to 𝑋𝑛 with a step size ∆𝑋 = 𝛼𝑜 Ԧ𝑠𝑜Step 2

• Change the direction (if any) and move to 𝑋𝑛+1Step 3

• Stop searching until 𝑓 𝑋𝑛+1 − 𝑓 𝑋𝑛 < 𝜀Step 4

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Minimize the following function:

Starting at 𝑥𝑜 = 0 and 𝑥𝑛+1 = 𝑥𝑛 + 𝛼2𝑛−1

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Classification of numerical methods

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Bracketing methods

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𝑋𝑛+1 = 𝑋𝑛 + ∆𝑋

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Golden section search

2 ≅ 1.618

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Golden section search

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Golden section search

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Choose the best

For single variable problem, 𝑥5 is determined by vector 𝐴

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Scanning methods

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6 points and center

Starting at a center point and move

to given point in certain direction

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Simplex search

𝑋1

3 points and 3 reflection

Starting at set of 3 points and move

to another set in certain direction

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Derivative methods

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The first approach for single variable

Based on “necessary condition”, a local extremum isalso the stationary point

Extrema searching directly is replaced by rootsolution of first order indirectly

𝑓′ 𝑥 = 0

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Regula falsi method

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For quadratic function, Newton

method needs only one step

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The second approach for multivariable

Scalar value 𝛼𝑛 and search direction Ԧ𝑠 are calculated

based on the derivatives

𝑋𝑛+1 = 𝑋𝑛 + 𝛼𝑛 Ԧ𝑠

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The second approach for multivariable

Scalar value 𝛼𝑛 can be given or calculatedbased on “necessary” condition

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Conjugate search

Starting at a point and move to another

point in two conjugate directions

𝑛 variables, 𝑛 axes, only 2 directions needed

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𝑓 𝑋 = 2𝑥12 + 𝑥22 − 3

Minimize the following function:

Using conjugate search and starting at 𝑋𝑜 = 1

1 withinitial direction being Ԧ𝑠𝑜 = −4

−2

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𝑓 𝑋 = 2𝑥12 + 𝑥22 − 3

Determine the conjugate direction Ԧ𝑠1 of Ԧ𝑠𝑜

For the objective function:

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𝑋𝑜′ = 𝑋𝑜 + 𝛼𝑜𝑠𝑜 = −0.1111

0.4444

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Steepest descent

Starting at a point and move to another

point in gradient direction

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𝑓 𝑋 = 𝑥14 − 2𝑥2𝑥12 + 𝑥22 + 𝑥12 − 2𝑥1 + 5

Minimize the following function:

Using Steepest descent method, starting at 𝑋𝑜 = 1

2and scalar 𝛼𝑜 = 0.05

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Determine the gradient

Confirm position at starting point

Calculate the next point 𝑋1 = 𝑋𝑜 − 𝛼𝑜𝛻𝑓 𝑋𝑜 = 1.2

1.9

𝑓 𝑋1 = 4.25

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Conjugate gradient search

• Conjugate search: moving on linear combination of Ԧ𝑠𝑖 and Ԧ𝑠𝑗

• Steepest descent: moving on gradient direction 𝛻𝑓 𝑋𝑛

• Conjugate gradient: moving on linear combination of

𝛻𝑓 𝑋𝑛−1 and 𝛻𝑓 𝑋𝑛

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Conjugate gradient search

𝑋𝑛+1 = 𝑋𝑛 + 𝛼𝑛𝑠𝑛

Scalar 𝛼𝑛 is calculated by:

Direction 𝑠𝑛 is determined by:

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𝑓 𝑋 = 4𝑥12 + 𝑥22 − 2𝑥1𝑥2

Minimize the following function:

Using Newton method and starting at 𝑋𝑜 = 1

1

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Secant: 𝑘 = 1+ 5

2 ≅ 1.618Newton: 𝑘 = 2

The function value methods:

• The rate of convergence is low

• Suitable to the complicated or discontinuous functions

• Easily for coding

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