A System for Automation of Kinetic Computations

Application of Graph Theory to Chemical Kinetics. 3. Topological Specificity of Multiroute Reaction Mechanisms

“…Another case of a partially balanced mechanism is the set of reactions containing the so-called bridging steps . An example is provided by the acetylene hydrochlorination reaction on different Cu(I) centers within the same reaction system .…”

Modeling of Adsorption and Kinetics in Catalysis over Induced Nonuniform Surfaces: Surface Electronic Gas Model

“…The estimation of the coverage for adsorption and reaction rates was performed by minimization of the sum of residual squares. In the models discussed above the minimization was carried out numerically using several software packages (Maina, 1993;Ostrovskii et al, 1987;Vajda and Valko, 1986) where the Marquardt-Levenberg method was mainly applied. The value of the surface coverage from balance equations was numerically solved using the Newton-Raphson procedure, incorporated in the software.…”

Chapter 2 The Development of Basic Concepts of Chemical Kinetics in Heterogeneous Catalysis

“…А theory for the adsorption and catalytic processes оп inhomogeneous surfaces was suggested Ьу Roginskii [60]. The present-day state of the problem and, which is most important, the experience accumulated in the use of kinetic models accounting for the biographical inhomogeneity had been reported Ьу Snagovskii and Ostrovskii [37] and Ьу Кiperman [42,61]. Deviations from the surface-action law in the аЬоуе models are primarily observed Ьу the fact that kinetic equations are powers with fractional exponents that remain unchanged over а wide range of the parameters.…”

“…А typical form ofthe kinetic equation corresponding to the above assumptions is * Substantiation and deduction of the surface-action !aw (according to Temkin) сап a!so Ье found in the monograph Ьу Snagovskii and Ostrovskii [37]. Estimates ofpre-exponentia!…”

“…in de Boer's dipole--dipole interaction model [64], but compared with the lattice gas model, they must Ье treated аз semi-empirical. А semi-empirical model for the collective interaction of adsorbed particles with catalyst surface was also suggested Ьу Snagovskii and Ostrovskii [37].…”