Chemical Kinetics with Mathcad and Maple
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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algorithm analytical application arguments built-in function check boxes chemical kinetics command complex constants k1 corresponding Coxo create current concentration ð Þ defined dialog box differential equations diffusion direct kinetic problem displayed document dsolve dt ¼ ðtÞ electrochemical electrode electrolysis enter equal example experimental data expression Figure first-order reaction formation formula genfit given initial concentrations initial guesses insert integration intermediate Internet inverse problem kinetic curves kinetic equation kinetic scheme Laplace transform linear Maple Mathcad Prime Mathcad worksheet mathematical model matrix menu method mol LÀ1 molÀ1 obtained on-line calculation operator ¼ overpotential oxidized plot potentiostatic rate constants reactant reaction order reactor reagent result Runge–Kutta method Sect shown in Fig shows solution solving stage step stoichiometric stoichiometric coefficient substance symbolic Table temperature text box time-dependence tion units values variable names vector WebSheet X-Y Plot xðtÞ zero