# Introduction to Chemical Engineering Computing

# Introduction to Chemical Engineering Computing

ISBN: 978-0-471-77668-0 January 2006 256 Pages

## Description

An innovative introduction to chemical engineering computingAs chemical engineering technology advances, so does the complexity of the problems that arise. The problemsthat chemical engineers and chemical engineering students face today can no longer be answered with programs written on a case-by-case basis. Introduction to Chemical Engineering Computing teaches professionalsand students the kinds of problems they will have to solve, the types of computer programs needed to solve

these problems, and how to ensure that the problems have been solved correctly.

Each chapter in Introduction to Chemical Engineering Computing contains a description of the physicalproblem in general terms and in a mathematical context, thorough step-by-step instructions, numerous examples,and comprehensive explanations for each problem and program. This indispensable text features Excel,MATLAB(r), Aspen PlusTM, and FEMLAB programs and acquaints readers with the advantages of each.

Perfect for students and professionals, Introduction to Chemical Engineering Computing gives readers the professional tools they need to solve real-world problems involving:

* 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

**1. Introduction.**

Organization.

Algebraic Equations.

Process Simulation.

Differential Equations.

Appendices.

**2. 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.

Chapter summary.

Problems.

**3. 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.

Chapter summary.

Problems.

**4. 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.

Chapter summary.

Problems.

**5. 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.

Chapter summary.

Class exercises.

Class discussion.

Problems.

**6. 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.

Chapter summary.

Class exercise.

Problems (using Aspen Plus).

**7. Process Simulation.**

Model library.

Example: Ammonia process.

Utility costs.

Convergence hints.

Optimization.

Chapter summary.

Class exercise.

Problems.

**8. 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).

Chapter summary.

Problems.

**9. 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.

Chapter summary.

Problems.

**10. 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.

Chapter summary.

Problems.

**11. 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.

Chapter summary.

Problems.

Appendix A: Hints when using Excel.

Appendix B: Hints when using MATLAB(r).

Appendix C: Hints when using Aspen Plus.

Appendix D: Hints when using FEMLAB.

Appendix E: Parameter Estimation.

Appendix F: Mathematical Methods.

References.

Author Index.

Chemical Index.

Computer Command Index.

Subject Index.

· Shows (a) the problems chemical engineers have to solve, (b) the type of programs they use to solve them, and (c) how they check to be sure they have solved them correctly

· Presents material in the context of how contemporary students learn - minimal reading, learning only what is needed, and much computer usage

· Describes the problems in general terms before presenting them in math contexts for computer representation

· Gives several examples with solutions and step-by-step instructions, along with demonstrations in each separate computer pro-gram to allow the reader to compare the advantages of each

· Helps students learn the professional tools they need to solve real-world problems