Introduction to Chemical Engineering Computing gives readers the professional tools they need to solve real-world problems.

Features:

• Equations of state
• Vapor-liquid and chemical reaction equilibria
• Mass balances with recycle streams
• Mass transfer equipment
• Process simulation
• Chemical reactors
• Transfer processes in 1D
• Fluid flow in 2D and 3D
• Convective diffusion equations in 2D and 3D

Contents

Introduction

• Organization
• Algebraic Equations
• Process Simulation
• Differential Equations

Equations of State

• Equation of state - mathematical formulation
• Solving equations of state Using Excel
• Solution using 'Goal seek'
• Solution using 'Solver'
• Example of a chemical engineering problem solved using 'Goal Seek'
• Solving equations of state using MATLAB(r)
• Example of a chemical engineering problem solved using MATLAB
• Another example of a chemical engineering problem solved using MATLAB
• Equations of state with Aspen Plus
• Specific volume of a mixture

Vapor-liquid Equilibrium

• Flash and phase separation
• Isothermal flash - development of equations
• Example using Excel
• Thermodynamic parameters
• Example using MATLAB
• Example using Aspen Plus
• Non-ideal liquids - test of thermodynamic model

Chemical Reaction Equilibrium

• Chemical equilibrium expression
• Example of hydrogen for fuel cells
• Solution with Excel
• Solution using MATLAB
• Chemical equilibria with two or more equations
• Multiple equations, few unknowns with MATLAB
• Method 1 using the 'fsolve' command
• Method 2 using the 'fminsearch' function
• Variations in MATLAB
• Chemical Equilibria with Aspen Plus

Mass Balances with Recycle Streams

• Mathematical formulation
• Example without recycle
• Example with recycle; comparison of sequential and simultaneous solution methods
• Example of process simulation using Excel for simple mass balances
• Example of process simulation using Excel including chemical reaction equilibrium
• Example of process simulation using Excel including phase equilibrium

Simulation of Mass Transfer Equipment

• Thermodynamics
• Example: multicomponent distillation with shortcut methods
• Mathematical development
• Example: multicomponent distillation with rigorous plate-to-plate methods
• Example: packed bed absorption
• Example: gas plant product separation

Process Simulation

• Model library
• Example: Ammonia process
• Utility costs
• Convergence hints
• Optimization

Chemical Reactors

• Mathematical formulation of reactor problems
• Example: plug flow reactor and batch reactor
• Example: continuous stirred tank reactor (CSTR)
• Using MATLAB to solve ordinary differential equations
• Simple example
• Use of the 'global' command
• Passing parameters
• Example: isothermal plug flow reactor
• Example: non-isothermal flow reactor
• Using FEMLAB to solve ordinary differential equations
• Simple example
• Example: isothermal plug flow reactor
• Example: non-isothermal flow reactor
• Reactor problems with mole changes and variable density
• Chemical reactors with mass transfer limitations
• Continuous stirred tank reactors (CSTR)
• Solution using Excel
• Solution using MATLAB
• CSTR with multiple solutions
• Solutions to multiple equations using MATLAB
• Transient continuous stirred tank reactors (CSTR)

Transport Process in One Dimension

• Applications in chemical engineering - mathematical foundation
• Heat transfer
• Diffusion and reaction
• Fluid flow
• Unsteady heat transfer
• Example: Heat transfer in a slab
• Example: Reaction and diffusion
• Parametric solution
• Flow of a Newtonion fluid in a pipe
• Example: Flow of a Non-Newtonion in a pipe
• Example: Transient Heat Transfer
• Example: Liinear Adsorption
• Example: Chromatography

Fluid Flow in Two and Three Dimensions

• Mathematical foundation of fluid flow
• Navier-Stokes equation
• Non-Newtonian fluid
• Example: Entry flow in a pipe
• Example: Entry flow of a non-Newtonian fluid
• Example: Flow in microfluidic devices
• Example: Turbulent flow in a pipe
• Example: Start-up flow in a pipe
• Example: Flow through an orifice
• Example: Flow in a serpentine mixer
• Boundary conditions
• Non-dimensionalization

Convective Diffusion Equation in Two and Three Dimensions

• Convective diffusion equation
• Non-dimensional equations
• Boundary conditions
• Example: heat transfer in two dimensions
• Example: heat conduction with a hole
• Example: dispersion in microfluidic devices
• Effect of Peclet number
• Example: concentration-dependent viscosity
• Example: viscous dissipation
• Example: chemical reactor
• Example: wall reactions
• Example: mixing in a serpentine mixer

Index

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