Chemical kinetics is one of the parts of physical chemistry with the most developed mathematical description. Studying basics of chemical kinetics and successful practical application of knowledge obtained demand proficiency in mathematical formalization of certain problems on kinetics and making rather sophisticated calculations. In this respect, it is difficult or sometimes even impossible to make considerable part of such calculation without using a computer. With a mass of literature on chemical kinetics the problems of practical computing the kinetics are not actually discussed. For this reason the authors consider useful to state basics of the formal kinetics of chemical reactions and approaches to two main kinetic problems, direct and inverse, in terms of up-to-date mathematical packages Maple and Mathcad.Why did the authors choose these packages?The history of using computers for scientific and technical calculation can be conveniently divided into three stages: l Work with absolute codes l Programming using high-level languages l Using mathematical packages such as Mathcad, Maple, Matlab,
If a reaction proceeds by a large number of elementary steps and involves many different substances, developing its mathematical model "by hand" turns into a quite exhausting procedure fraught with different possible errors, especially provided complicated reaction stoichiometry. This stage can be considerably simplified by using matrix algebra suits.Let us consider a reversible reaction consisting of two elementary steps:A rate of each of the steps is written asObviously, a reaction mathematical model is an equation systemV.I. Korobov and V.F. Ochkov, Chemical Kinetics with Mathcad and Maple,
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.