Simulations of adiabatic chemical reactions in condensed media
K. S. Arakelov
M. V. Lomonosov Moscow State University, Faculty of Computational Mathematics and Cybernetics
Algorithms of simulation of adiabatic chemical reactions in condensed media have been developed. The time behavior of newly introduced collective coordinate of media has been studied for model reaction of electron excitation of single active particle. Theoretical justification of algorithms has been stated. The dependency of correlation functions of collective coordinate of media on temperature has been studied numerically. The dependency of reaction rate on temperature has been numerically calculated based on algorithms developed. The correspondence between calculated rate-temperature curve and simple formulas of chemical kinetics has been shown.
simulations, chemical reactions, condensed media, adiabatic, collective coordinate
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Mathematical Models and Computer Simulations, 2012, 4:1, 110–117
K. S. Arakelov, “Simulations of adiabatic chemical reactions in condensed media”, Matem. Mod., 23:7 (2011), 61–72; Math. Models Comput. Simul., 4:1 (2012), 110–117
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\paper Simulations of adiabatic chemical reactions in condensed media
\jour Matem. Mod.
\jour Math. Models Comput. Simul.
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