Computer simulation of partially diffusion-controlled reactions

The influence of the fractal dimension of relative trajectories between reactants on the rate constant of partially diffusion-controlled reactions has been studied by Brownian dynamics computer simulation. The results show a strong decrease of the rate constant when the mean free path of the traject...

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Bibliographic Details
Published in:Chemical physics 1991-11, Vol.157 (3), p.307-313
Main Authors: López-Quintela, M.Arturo, Buján-Núñez, M.Carmen
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary:The influence of the fractal dimension of relative trajectories between reactants on the rate constant of partially diffusion-controlled reactions has been studied by Brownian dynamics computer simulation. The results show a strong decrease of the rate constant when the mean free path of the trajectory increases. The observed decrease is greater than that theoretically predicted by Mozumder [J. Chem. Phys. 92 (1990) 1015] due to the influence of the fractal dimension on the recollision probability between the reactants.
ISSN:0301-0104
DOI:10.1016/0301-0104(91)89024-5