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Spatial dependence of time-dependent friction for pair diffusion in a simple fluid (1990)

Straub, John E. ; Berne, Bruce J. ; Roux, Benoiˆt

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 93 (1990), S. 6804-6812

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Molecular dynamics simulations are used to determine the time-dependent friction for pair diffusion in an isotropic Lennard-Jones fluid as a function of the separation between two diffusing particles. A numerical method proposed by Straub, Borkovec and Berne is used. It is found that both the initial value and the detailed time-dependence of the friction are dependent on the interparticle separation. The dependence of the pair diffusion coefficient on separation is determined. Comparisons are made with various hydrodynamic and collision theories. The rate constant for diffusion controlled reactions is discussed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458950

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