Chemical Kinetics with Mathcad and Maple [electronic resource] /
Korobov, Viktor.author.
Ochkov, Valery.author.
The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple. Mathematics is crucial in determining correlations in chemical processes and requires various numerical approaches. Often significant issues with mathematical formalizations of chemical problems arise and many kinetic problems can´t be solved without computers. Numerous problems encountered in solving kinetics´ calculations with detailed descriptions of the numerical tools are given. Special attention is given to electrochemical reactions, which fills a gap in existing texts not covering this topic in detail. The material demonstrates how these suites provide quick and precise behavior predictions for a system over time (for postulated mechanisms).Examples, i.e., oscillating and non-isothermal reactions, help explain the use of mathcad more efficiently. Also included are the results of authors' own research toward effective computations.
Description based upon print version of record.
CONTENTS; 1 Formally-Kinetic Description of One- and Two-Step Reactions; 1.1 Main Concepts of Chemical Kinetics; 1.2 Kinetics of Simple Reactions; 1.3 Reactions, Which Include Two Elementary Steps; 2 Multi-Step Reactions: The Methods for Analytical Solvingthe Direct Problem; 2.1 Developing a Mathematical Model of a Reaction; 2.2 The Classical Matrix Method for Solving the Direct KineticProblem; 2.3 The Laplace Transform in Kinetic Calculations; 2.4 Approximate Methods of Chemical Kinetics; 3 Numerical Solution of the Direct Problem in Chemical Kinetics
3.1 Given/Odesolve Solver in Mathcad System4 Inverse Chemical Kinetics Problem; 4.1 Features of the Inverse Problem; 4.2 Determination of Kinetic Parameters Using Data Linearization; 4.3 Inverse Problem and Specialized Minimization Methods; 4.4 Universal Approaches to Inverse Chemical Kinetics Problem; 5 Introduction into Electrochemical Kinetics; 5.1 General Features of Electrode Processes; 5.2 Kinetics of the Slow Discharge-Ionization Step; 5.3 Electrochemical Reactions with Stepwise Electron Transfer; 5.4 Electrode Processes Under Slow Diffusion Conditions
5.5 Solution of a Problem of Nonstationary Spherical DiffusionUnder Potentiostatic Conditions6 Interface of Mathcad 15 and Mathcad Prime; 6.1 Input/Displaying of Data; 6.2 VFO (Variable-Function-Operator); 6.3 Comments in Mathcad Worksheets; 6.4 Calculation with Physical Quantities: Problems and Solutions; 6.5 Three Dimensions of Mathcad Worksheets; 6.6 Mathcad Plots; 6.7 Animation and Pseudo-Animation; 6.8 Mathcad Application Server; 7 Problems; Bibliography; About the Authors; Index
Includes bibliographical references and index.
The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple. Mathematics is crucial in determining correlations in chemical processes and requires various numerical approaches. Often significant issues with mathematical formalizations of chemical problems arise and many kinetic problems can´t be solved without computers. Numerous problems encountered in solving kinetics´ calculations with detailed descriptions of the numerical tools are given. Special attention is given to electrochemical reactions, which fills a gap in existing texts not covering this topic in detail. The material demonstrates how these suites provide quick and precise behavior predictions for a system over time (for postulated mechanisms).Examples, i.e., oscillating and non-isothermal reactions, help explain the use of mathcad more efficiently. Also included are the results of authors' own research toward effective computations.
Maple (Computer file)
MathCAD.
Physical chemistry.
Computer software.
Bioinformatics .
Computational biology .
Chemoinformatics.
Physical Chemistry.
Mathematical Software.
Computer Appl. in Life Sciences.
Computer Applications in Chemistry.