Applied Numerical Methods in Chemical Engineering

Using Python
Zulfan Adi Putra, PDEng, PEng

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 Outline
q Resources and Introduction to Python

q Python Basics: Conditionals, Functions, Loops, Arrays, Generate Plots, Solve Equations

q Linear Algebra

q Ordinary Differential Equations

q Partial Differential Equations

q Data Regression and Curve Fitting

q Machine Learning

q Optimization
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 Python Resources

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 Installation through Anaconda

• https://www.anaconda.com/products/individual

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 Python Important Libraries

• Numpy (www.numpy.org) – array operation library

• Scipy (www.scipy.org) – scientific algorithm library that uses numpy
• Matplotlib (www.matplotlib.org) – provides the pyplot and pylab
plotting libraries
• Pandas (http://pandas.pydata.org/) – easy to use data structures and
data analysis tools
• Scikit-learn (https://scikit-learn.org/) – machine learning in python
• Xgboost (https://xgboost.readthedocs.io/en/latest/index.html) –
eXtreme Gradient Boosting algorithm, winning algorithm for Kagel
data science competitions in recent years
• Sympy (www.sympy.org) – symbolic mathematics library (optional)
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 1st Aid

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 Youtube Intro for Beginners in Python

• https://www.youtube.com/watch?v=rfscVS0vtbw&t=4669s

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 Other Helps

1
2

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 Python Basics

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 Spyder Working folder
address

Working
directory All files
Tab file available in
the working
folder
Created variables.
Run (F5), then check your
variables here

Console

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 Python Programming Basics
• https://apmonitor.com/che263/index.php/Main/PythonBasics

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 Some Basics
(not to memorize, but you’ll see them when you make any error)

• Case-sensitive
• Indentation-sensitive
• Numbering starts from 0
• Code and run line by line for easier debugging. Use “print()” to check
• Use comment “#” often
•…

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 Some Basics: Data plotting using numpy and matplotlib

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 Another Example

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 Some Basics: simple calculation

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 Some Basics: For loop

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 Some Basics: While loop

• “while” loop

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 Some Basics: Range()

• “range()” function

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 Some Basics: Define function

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 Some Basics: Function + IF-Else

sqrt() is a built-in
function within “math”
package

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 Some Basics: Function + If-Else + While

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 Linear Algebra

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 https://docs.scipy.org/doc/scipy/reference/tutorial/linalg.html
Linear Algebra

x + 3y + 5z = 10 1
2
3 5   x  10 
5 1   y    8 
2x + 5y + z = 8 
 2 3 8   z   3 
2x + 3y + 8z = 3  x  1 3 5
1
10 
 y   2 5 1  8 
    
 z   2 3 8   3 

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 Linear Algebra with Gekko

3x + 2y = 1
x + 2y = 0

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 Solving Ordinary Differential
Equations (ODE) with Python

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 Runge Kutta method

• https://en.wikipedia.org/wiki/Runge%E2%80%93Kutta_methods

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 Pressure Profile In A Vessel

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 https://scipy-
Zombie Population cookbook.readthedocs.io/items/Zombie
_Apocalypse_ODEINT.html

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 Zombie Population: Vary initial conditions

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 Results

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 SEIR model = ODE + Curve Fitting for Parameter Optimization

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 Define necessary parameters

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 Define more parameters

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 Define functions

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 Data fitting with data to obtain model parameters

Results:

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 Using obtained model parameters to predict the trend

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 Extending the prediction

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 Further predictions

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 Solving Partial Differential
Equations (PDE) with Python

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Partial Differential Equation

North

West East

South

coeff = 2*(h2k2+1) h2k2 = (h/k)2

h and k are steps in the integration

Centered Finite Different Approximation

 coeff  ci , j  ci 1, j  ci 1, j  h 2k 2ci , j 1  ci , j 1   0

 coeff  node  East  West  h 2k 2North  South   0

 ci , j 
Linear Algebra:
Ax = b c 
 i 1, j 
 coeff 1 1 h 2k 2 h 2k 2 ci 1, j   0
c 
 i , j 1 
ci , j 1 
Node = j*(M+1) + i, with M = 15, N = 15
node = 255
node = 240

i=0 i=M
j=N j=N

i=0 i=M
j=0 j=0

node = 16

node = 1
node = 2 node = 3 node = 15
The Code

node definition for:

ci,j --> current node
ci+1, j --> east node
ci-1, j --> west node
ci,j+1 --> north node
ci,j-1 --> south node

C = 0 or matrix b = 0 in all
sides, except at i = 0 (west)

 coeff  ci , j  ci 1, j  ci 1, j  h 2k 2ci , j 1  ci , j 1   0

0  coeff  node  East  West  h 2k 2 North  South   0

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 Linear Regression with Python

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 Linear Regression with Polyfit and Linregress

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 Regressions with Gekko

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 Machine Learning with Python

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 Black Box Machine Learning

Independent Dependent
variables, e.g. ML variables, e.g.
P, T, F

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 Machine Learning using NN (DME case)

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 Print and plot results

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 Machine Learning Using XGBoost (DME case)

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 Optimization with Python

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 Optimization and Root Finding

General Formulation for Optimization:

min f x, y, z 
subject to :
hi  x , y , z   0
g j x, y, z  0
x R
y   0 ,1 
z  I

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 Optimization and Root Finding https://docs.scipy.org/doc/scipy/reference/tutorial/optimize.html

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 Optimization with Gekko https://gekko.readthedocs.io/en/latest/quick_start.html

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 Linear Programming with linprog https://realpython.com/linear-programming-python/

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 Linear Programming
“linprog” package ONLY receives general optimization formulation

Later, change x1 bound to below:

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 Project Scheduling with MIP

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 Dummy example

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 Model

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 Coding the model in Python (1)

Data input

Variables declaration

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 Coding the model in Python (2)

General model

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 Coding the model in Python (3)

Users’ manual constraint

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 Coding the model in Python (4)

solving and printing results

write the model for checking

IMPORTANT!
This code can NOT be
included prior to the solve
code above
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 MIP result
the model built is
saved here
the model
built

results printed
here
 Project Scheduling Result
Case 1: No MAX total cost constraint

Case 2: MAX total cost until time 2 (3 period) is 15

Case 2a: MAX total cost until time 2 (3 period) is 15 AND forcing Project 1 to start earlier

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 Non Linear Optimization (unconstrained)

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 Non Linear Optimization (Constrained)

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 Run and print the result

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 Stochastic Optimization (1)

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 Stochastic Optimization (2)

available solvers are:

1. shgo,
2. dual_annealing,
3. differential_evolution,
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4. basinhopping
 Monte Carlo Simulation

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 Monte Carlo Simulation with Machine Learning model
(checking inherent randomness in machine learning)

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 Monte Carlo simulation loop

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