Journal ArticleDOI
Stochastic trajectory simulation of iodine recombination in liquids
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TLDR
In this paper, a stochastic trajectory simulation of iodine recombination in dense liquid solvents is presented, utilizing a mean force potential which contains direct I-I interactions as well as solvent structure effects.Abstract:
A stochastic trajectory simulation of iodine recombination in dense liquid solvents is presented. The calculations utilize a mean force potential which contains direct I–I interactions as well as solvent structure effects. Dynamical solvent effects are accounted for by a random force and friction coefficient. The time dependent probability of reaction for two initially separated radicals is determined. The choice of initial separations and atomic velocity distributions is appropriate for secondary recombination. The results of this study show the importance of including the strong direct chemical forces between the I atoms; the validity of simple diffusion equation approaches can thus be assessed. Effects due to solvent structure are quantitatively examined and are interpreted in terms of ’’caging’’ in dense fluids. The computer simulation results are also compared with the solution of the Smoluchowski equation for this problem and effects due to friction coefficient variation are discussed.read more
Citations
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References
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A Note on the Generation of Random Normal Deviates
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Some remarks about free radicals and the photochemistry of solutions
James Franck,E. Rabinowitsch +1 more
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Statistical mechanics of chemical equilibria and intramolecular structures of nonrigid molecules in condensed phases
David Chandler,Lawrence R. Pratt +1 more
TL;DR: An exact classical statistical mechanical theory is developed which describes how intermolecular forces alter the average intramolecular structures of nonrigid molecules and how these forces affect the equilibrium constant of chemically reacting species as mentioned in this paper.
Journal ArticleDOI
Distribution functions of multi-component fluid mixtures of hard spheres
E.W. Grundke,Douglas Henderson +1 more
TL;DR: In this paper, a simple algorithm for obtaining accurate pair distribution functions gij of hard-sphere mixtures is proposed, which generalizes the pure-fluid procedure of Verlet and Weis for improving the Percus-Yevick distribution functions.
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