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Essentials of Chemical Engineering

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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 - STR Reactor

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

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