## Table of contents for Introduction to chemical engineering computing / Bruce A. Finlayson.

Bibliographic record and links to related information available from the Library of Congress catalog.

Note: Contents data are machine generated based on pre-publication provided by the publisher. Contents may have variations from the printed book or be incomplete or contain other coding.

```Table of Contents	3
Preface		14
Chapter 1. Introduction	19
Organization	20
Algebraic Equations	21
Process Simulation	21
Differential Equations	21
Appendices	23
Chapter 2. Equations of State	24
Equation of state - mathematical formulation	25
Solving equations of state Using Excel (Single equation in one unknown)	28
Solution using 'Goal seek'	28
Solution using 'Solver'	29
Example of a chemical engineering problem solved using 'Goal Seek'	30
Solving equations of state using MATLAB(r) (Single equation in one unknown)	31
Example of a chemical engineering problem solved using MATLAB	33
Another example of a chemical engineering problem solved using MATLAB	35
Equations of state with Aspen Plus	37
Specific volume of a mixture	39
Chapter summary	42
Problems	43
Chapter 3. Vapor-liquid Equilibria	45
Flash and phase separation	45
Isothermal flash - development of equations	47
Example using Excel	48
Thermodynamic parameters	49
Example using MATLAB	52
Example using Aspen Plus	53
Non-ideal liquids - test of thermodynamic model	56
Chapter summary	58
Problems	58
Chapter 4. Chemical Reaction Equilibria	63
Chemical equilibrium expression	64
Example of hydrogen for fuel cells	65
Solution with Excel	66
Solution using MATLAB	67
Chemical equilibria with two or more equations	71
Multiple equations, few unknowns with MATLAB	71
Method 1 using the 'fsolve' command	71
Method 2 using the 'fminsearch' function	73
Variations in MATLAB	74
Chemical Equilibria with Aspen Plus	75
Chapter summary	76
Problems	76
Chapter 5. Mass Balances with Recycle Streams	79
Mathematical formulation	79
Example without recycle	81
Example with recycle; comparison of sequential and simultaneous solution methods	83
Example of process simulation using Excel for simple mass balances	85
Example of process simulation using Excel including chemical reaction equilibrium	86
Example of process simulation using Excel including phase equilibrium	88
Chapter summary	90
Class exercises	91
Class discussion	91
Problems	91
Chapter 6. Simulation of Mass Transfer Equipment	98
Thermodynamics	99
Example: multicomponent distillation with shortcut methods	102
Mathematical development	103
Example: multicomponent distillation with rigorous plate-to-plate methods	108
Example: packed bed absorption	109
Example: gas plant product separation	110
Chapter summary	111
Class exercise	111
Problems (using Aspen Plus)	111
Chapter 7. Process Simulation	114
Model library	115
Example: Ammonia process	115
Utility costs	120
Convergence hints	121
Optimization	124
Chapter summary	125
Class exercise	125
Problems	125
Chapter 8. Chemical Reactors	128
Mathematical formulation of reactor problems	129
Example: plug flow reactor and batch reactor	130
Example: continuous stirred tank reactor (CSTR)	132
Using MATLAB to solve ordinary differential equations	132
Simple example	132
Use of the 'global' command	134
Passing parameters	136
Example: isothermal plug flow reactor	137
Example: non-isothermal flow reactor	140
Using FEMLAB to solve ordinary differential equations	143
Simple example	144
Example: isothermal plug flow reactor	145
Example: non-isothermal flow reactor	147
Reactor problems with mole changes and variable density	151
Chemical reactors with mass transfer limitations	153
Continuous stirred tank reactors (CSTR)	157
Solution using Excel	158
Solution using MATLAB	159
CSTR with multiple solutions	159
Solutions to multiple equations using MATLAB	160
Transient continuous stirred tank reactors (CSTR)	161
Chapter summary	165
Problems	165
Chapter 9. Transport Process in 1D	171
Applications in chemical engineering - mathematical foundation	172
Heat transfer	172
Diffusion and reaction	172
Fluid flow	174
Unsteady heat transfer	176
Example: Heat transfer in a slab	177
Example: Reaction and diffusion	179
Parametric solution	180
Flow of a Newtonion fluid in a pipe	181
Example: Flow of a Non-Newtonion in a pipe	182
Example: Transient Heat Transfer	184
Example: Liinear Adsorption	185
Example: Chromatography	189
Chapter summary	191
Problems	192
Chapter 10. Fluid Flow in 2D and 3D	197
Mathematical foundation of fluid flow	199
Navier-Stokes equation	199
Non-Newtonian fluid	201
Example: Entry flow in a pipe 	201
Example: Entry flow of a non-Newtonian fluid	205
Example: Flow in microfluidic devices	207
Example: Turbulent flow in a pipe	209
Example: Start-up flow in a pipe	211
Example: Flow through an orifice	213
Example: Flow in a serpentine mixer	217
Boundary conditions	218
Non-dimensionalization	221
Chapter summary	221
Problems	222
Chapter 11. Convective Diffusion Equation in 2D and 3D	225
Convective diffusion equation	226
Non-dimensional equations	227
Boundary conditions	228
Example: heat transfer in two dimensions	229
Example: heat conduction with a hole	230
Example: dispersion in microfluidic devices	231
Effect of Peclet number	233
Example: concentration-dependent viscosity	234
Example: viscous dissipation	235
Example: chemical reactor	237
Example: wall reactions	238
Example: mixing in a serpentine mixer	238
Chapter summary	239
Problems	240
Appendix A. Hints when using Excel	245
Cell organization, Cell contents	245
Format , Comments, Pictures, equations, web links	246
Select columns for charts, regression and printing	247
Copy formulas across and down the spreadsheet, Insert rows and columns	247
Split/freezing, Iteration on, tolerance	248
Paste, Plot - xy scatter, edit, multiple curves, surface plots	249
Arrange spreadsheet, Import and export text files, one column at a time	250
Import and export text files, multiple columns, Export a text file	251
Tools , Functions, Matrices, Excel help, Applications of Excel	252
Appendix B. Hints when using MATLAB(r)	254
General features	254
Start the program, Screen format	254
Stop/Closing the program , m-files, Workspaces and transfer of information	255
'Global' command	256
Display tools	257
Finding MATLAB errors	258
Debug the program, i.e. find your errors	259
Input/Output, Loops	260
Conditional statements	261
Timing information	262
Matrices	263
Matrix multiplication	2644
Element by element calculations	265
Eigenvalues of a matrix	265
Evaluate an integral	265
Solve algebraic equations using 'fsolve'	266
Solve algebraic equations using 'fzero' or 'fminsearch' (both in standard MATLAB)	266
Integrating ordinary differential equations that are initial value problems	267
Checklist for using 'ode45' and other integration packages	269
Spline interpolation 	270
Interpolate data, evaluate the polynomial, plot the result	270
Plotting 	271
Plotting results from integration of partial differential equations using method
of lines	271
Simple plots, Add data to an existing plot, Dress up your plot	272
Multiple plots	273
3D plots, More complicated plots	274
Use Greek letters and symbols in the text	275
Matlab help	276
Applications of MATLAB	277
Appendix C. Hints when using Aspen Plus	278
Quick Tour; Start	278
Setup, Model library, Place units on flowsheet	279
Connect the units with streams, data entry, Specify components	280
Specify properties, Specify the input streams, Specify block parameters	281
Run the problem	281
Scrutinize the stream table, Checking your results	282
Transfer the flowsheet and mass and energy balance to a word processing program	282
Change conditions, Prepare your report	283
Save your results, Getting help, Applications of Aspen Plus	284
Appendix D. Hints when using FEMLAB	285
Basic FEMLAB techniques	286
Opening screens, Equations	286
Draw	287
Mesh, Subdomain settings, Boundary settings	288
Solve	289
Postprocessing	289
Surface plots	289
Contour plots, Cross-sectional plots, Boundary plots	290
Integrals	291
Advanced features	291
Model navigator	291
Internal boundaries, Expressions	292
Coupling variables and additional geometries	292
Applications of FEMLAB	294
Appendix E. Parameter Estimation	296
Mathematical formulation	296
Straight line	297
Straight line curve fit using Excel	297
Plotting the trendline	298
Straight line curve fit using MATLAB	298
Polynomial Regression	299
Polynomial regression using Excel	299
Polynomial regression using MATLAB	300
Multiple Regression using Excel	300
Nonlinear Regression	303
Nonlinear regression using Excel	304
Nonlinear regression using MATLAB	305
Appendix F. Mathematical Methods	307
Algebraic Equations	307
Successive substitution	307
Newton-Raphson	328
Secant method	329
Ordinary differential equations as initial value problems	330
Euler's method	331
Runge-Kutta methods	332
Implicit methods	332
Differential-algebraic equations	333
Ordinary differential equations as boundary value problems	334
Finite difference method	334
Finite element method	335
Initial value methods	338
Finite difference method in Excel	338
Partial differential equations in time and one space dimension	339
Partial differential equations in two space dimensions	341
Finite difference methods for elliptic equations in Excel	342
Summary	343
```

Library of Congress Subject Headings for this publication:

Chemical engineering -- Data processing.