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Korobov, Viktor Ivanovich; Ochkov, Valery

Chemical Kinetics with Mathcad and Maple (Gebundene Ausgabe)

Springer-Verlag KG, Springer Wien, Juni 2011

344 S. - Sprache: Englisch - 230 schwarz-weiße Abbildungen - 245x167x25 mm

ISBN: 3709105307 EAN: 9783709105306

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.

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Includes results from the authors¿research towards performing efficient computations.Numerous specific types of problems that are encountered in solving kinetics calculations are discussed.Network calculations, which do not require local installation of Mathcad are also covered.Includes an extra section of problems for individual work.Special attention is given to electrochemical reactions, which is normally absent in kinetic textbooks.


ForewordChapter 1. Formally-kinetic description of one- and two-step reactions1.1 Main concepts of chemical kinetics1.2 Kinetics of simple reactions1.3 Reactions, which include two elementary steps1.3.1 Reversible (two-way) reactions1.3.2 Consecutive reactions1.3.3 Parallel reactions1.3.4 Simplest self-catalyzed reaction Chapter 2. Multi-step reactions: the methods for analytical solving the direct problem2.1 Developing a mathematical model of a reaction2.2 The classical matrix method for solving the direct kinetic problem2.3 The Laplace transform in kinetic calculations2.3.1 Brief notes from operational calculus2.3.2 Derivation of kinetic equations for linear sequences of first-order reactions2.3.3 Transient regime in a system of flow reactors2.3.4 Kinetic models in the form of equations containing piecewise continuous functions2.4 Approximate methods of chemical kinetics2.4.1 The steady-state concentration method2.4.2 The quasi-equilibrium approximation. Enzymatic reaction kineticsChapter 3. Numerical solution of the direct problem in chemical kinetics3.1 Given/Odesolve solver in Mathcad system3.2 Built-in Mathcad integrators3.3 The Maple system commands dsolve, odeplot in numerical calculations3.4 Oscillation processes modeling3.5 Some points on non-isothermal kineticsChapter 4. Inverse chemical kinetics problem4.1 Features of the inverse problem4.2 Determination of kinetic parameters using data linearization4.2.1 Hydrolysis of methyl acetate in acidic media4.2.2 Butadiene dimerization: finding the reaction order and the rate constant4.2.3 Exclusion of time as an independent variable4.2.4 Linearization with numerical integration of kinetic data. Basic hydrolysis of diethyl adipate

ISBN 3-7091-0530-7

ISBN 978-3-7091-0530-6

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