Digital Simulation in Electrochemistry

The book shows how to numerically solve the parabolic partial differential equations (pdes) encountered in electroanalytical chemistry. It does this in a didactic manner, by first introducing the basic equations to be solved and some model systems as text cases, for which solutions exist. Then it treats basic numerical approximation for derivatives and techniques for the numerical solution of ordinary differential equations, from which the more complicated methods for pdes can be derived. The major implicit methods are described in detail, and the handling of homogeneous chemical reactions, including coupled and nonlinear cases, is detailed. More advanced techniques are presented briefly, as well as some commercially available program packages.

This third edition, still the only text on the subject, is structured more didactically then the previous editions. It brings the coverage of electrochemical digital simulation up to date, including many new techniques developed since the early 1990s. A number of example procedures and programs are made available as supplementary material in the online version of this book.

Klappentext

This book is an extensive revision of the earlier 2nd Edition with the same title, of 1988. The book has been rewritten in, I hope, a much more did- tic manner. Subjects such as discretisations or methods for solving ordinary di?erential equations are prepared carefully in early chapters, and assumed in later chapters, so that there is clearer focus on the methods for partial di?erential equations. There are many new examples, and all programs are inFortran90/95,whichallows amuchclearerprogrammingstylethanearlier Fortran versions. In the years since the 2nd Edition, much has happened in electrochemical digital simulation. Problems that ten years ago seemed insurmountable have been solved, such as the thin reaction layer formed by very fast homogeneous reactions, or sets of coupled reactions. Two-dimensional simulations are now commonplace, and with the help of unequal intervals, conformal maps and sparse matrix methods, these too can be solved within a reasonable time. Techniques have been developed that make simulation much more e?cient, so that accurate results can be achieved in a short computing time. Stable higher-order methods have been adapted to the electrochemical context. The book is accompanied (on the webpage www.springerlink.com/ openurl.asp?genre=issue&issn=1616-6361&volume=666) by a number of - ample procedures and programs, all in Fortran 90/95. These have all been veri?edasfaraspossible.Whilesomeerrorsmightremain,theyarehopefully very few.

Inhalt

Introduction. Basic Equations. Approximations to Derivatives. Ordinary Differential Equations. The Explicit Method. Boundary Conditions. Unequal Intervals. The Commonly Used Implicit Methods. Other Methods. Adsorption. Effects Due to Uncompensated Resistance and Capacitance. Two-Dimensional Systems. Convection. Performance. Programming. Simulation Packages. Some Mathematical Proofs. Useful Procedures. Example Programs.