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essentials-ChEng

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A repository with examples on essential knowledge of chemical engineering.

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# Essentials of Chemical Engineering

[Contact](#Contact)

## This is a repository with examples regarding:

### Adsorption Processes
- Adsorption Isotherms (Langmuir, Freundlich, Temkin, Toth, Sips, DR) / Adsorption Isotherms
- Adsorption Kinetics (PFO, PSO, Weber-Morris, Avrami, Bangham, Elovich) + Arrhenius / Adsorption Kinetics / Data in (adsorption_kinetics.csv)
- Adsorption Breakthrough Prediction (Thomas, Yoon-Nelson, Adams Bohart) / Adsorption Breakthrough Prediction / Data in (Co_10%.csv)
- Adsorption Binary Selectivity / Adsorption Selectivity
- Isosteric Heat of Adsorption using Clausius-Clapeyron equation & Freundlich-Langmuir Fit / Isosteric Heat of Adsorption.ipynb

### Curve Fitting & Interpolation
- Single Response Fitting Problems / Fitting Problem (Examples)
- Bates & Watts, 1988, p.55 / Parameter Estimation - Isomerization
- Bates & Watts, 1988, p.147 (Example of Multiresponse Parameter Estimation) / Multiresponse Model
- Bates & Watts, 1988, p.188 (Example of a Multiresponse Parameter Estimation Using Compartment Models) / Oil Shale - A Case Study
- A simple example of a Mulstiresponse Model / Multiresponse Model (Simple Example)
- An example of linear interpolation using numpy.interp & the equation from scratch / Linear Interpolation
- An example of Langrange interpolation using the equation from scratch / Lagrange's Interpolation Method
- An example of Newton's interpolation method using the equation from scratch / Newton's Interpolation Method
- An example of Polynomial Fit for curve fitting / Polynomial Fit
- An example of conjuctive model to fit a Gaussian & a linear function / Conjuctive Model
- An example of an exponential decay fit / Exponential Decay
- An example of a multivariate model-fitting in a circle using least_squares / Multivariate Model
- An example of extrapolation using scipy / Extrapolation

### Fogler's Book Examples & More Reactors (PBR/PFR - Batch/SemiBatch - CSTR/STR) - Some examples were also solved using Matlab
- Multiple Gas Phase Reactions in a PBR / PFR - (Fogler 8.5 - p.308)
- Adiabatic Endothermic Reaction in a PFR / PFR - (Fogler 12.2 - p.540)
- Parallel Reactions in a PFR with Heat Effects / PFR - (Fogler 12.5 - p.564)
- Complex Reactions with Heat Effects in a PFR + (Bonus Single & Multi-Objective Optimization) / PFR - (Fogler 12.7 - p.570)
- Non-linear Regression Analysis to Determine the Model Parameters / Kinetics - (Fogler 10.1 - p.451)
- Hydrogenation of Ethylene to Ethane - Parameter Estimation / DR - (Fogler 10.3 - p.462)
- Production of Propylene Glycol in a CSTR with a Heat Exchanger / CSTR - (Fogler 13.4 - p.620)
- Multiple Reactions in a Semibatch Reactor / Semibatch - (Fogler 13.5 - p.625)
- Adiabatic Batch Reactor (Production of Propylene Glycol) / Batch - (Fogler 13.1 - p.605)
- Heat Effects in a Semibatch Reactor / SemiBatch - (Fogler 13.3 - p.616)
- Plug Flow Reactor (PFR) - Gas Phase Reactions / PFR - Gas Phase Reaction
- Heterogeneous Stirred Tank Reactor / Heterogeneous STR
- Scale up of a Batch reactor / Batch - (Scale Up)

### Linear Methods for Calculating Desired Parameters & More
- Enthalpy Calculation with Linear Regression / Linear Regression - Enthalpy Calculation
- Activation Energy Calculation with Linear Regression / Linear Regression - Activation Energy
- Bates & Watts, 1988, p.3 (Polychlorinated biphenyls in Lake Cayuga) / Linear Regression - Example PCB1
- A simple example for underst&ing linear regression / Linear Regression - Beginner Example
- Examples of systems of linear equations using elimination (i.e., Gauss & Gauss-Jordan) & iterative methods (i.e., Jacobi & Gauss-Seidel) / Systems of Linear Equations
- Solution of a system of n linear equations in n variables using the Jacobi and Gauss-Seidel Method / Jacobi & Gauss-Seidel

### Numerical Integration
- Examples of numerical integration / Numerical Integration

### Optimization
- Maximizing Concentration of an Intermediate in a Batch Reactor using solve_ivp / Batch - Maximize Concentration
- An example of Unconstrained & Constrained Convex Optimization / Convex Optimization
- An example of using the Gradient Descent Algorithm / Gradient Descent
- A simple example of solving f'(x) = 0 / f'(x) = 0

### Ordinary Differential Equations (ODEs) in Python
- Solving Differential Equations in Python / Solving ODEs - (Examples)
- Finding maxima & minima / ODE max & min
- Solving the Free Fall ODE / Free Fall
- Transforming an ODE boundary value problem to an equivalent initial value problem using the Shooting Method / Shooting Method

### Partial Differential Equations (PDEs) in Python
- Modelling a Transient Plug Flow Reactor / Transient PFR
- Solving the Transient Heat Conduction Equation (1D) / Heat Conduction - 1D
- Solving the Heat Equation (2D) / Heat Equation - 2D
- Solving the Transient Diffusion Equation / Transient Diffusion
- Different examples of solving PDEs using solve_ivp & finite different approximation for Diffusion, Wave, Reaction-Diffusion, Advection Equations / PBE Examples
- Approximations of 1st & 2nd order PDEs / Approximations Derivatives

### Particle Size Distribution
- An example for estimating the particle size distribution of an attapulgite-type mineral / Particle Size Distribution

### Science Plots
- Science Plots - Bar Chart
- Science Plots - Breakthrough Curve
- Science Plots - Error Bars
- Science Plots - Smooth Line Plot

### Steady State with Axial & No Axial Dispersion
- Steady State with no Axial Dispersion Examples in Adiabatic & Isothermal PFR / PFR - Steady State with no Axial Dispersion (5 Examples)
- Steady State with Axial Dispersion / PFR - Steady State with Axial Dispersion (1 Example)

### Thermodynamics
- Equilibrium Thermodynamics (Gibbs Energy Minimization) of the Dry Reforming Reaction Depicting the Conversion of Reactants CH4 & CO2 to CO, H2, & C as a Function of Temperature / Equilibrium Thermodynamics DRM
- Equilibrium Compositions of ATR Reaction / Equilibrium Compositions ATR
- Thermodynamics of WGS reaction (Enthalpy, Entropy, Gibbs, Keq) / Thermodynamics_WGS.ipynb

# Contact
amvro23@gmail.com

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