A theory for self-diffusion in liquids

Journal of Chemical Physics

Volumn 110, Issue 2-12, 1999, Pages 3009-3022

  Vergeles, Maxim ^a   Szamel, Grzegorz ^a  

^a Veterinary Dentistry and Oral Surgery   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; EQUATIONS OF MOTION; FOURIER TRANSFORMS; KINETIC THEORY; LAPLACE TRANSFORMS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; RELAXATION PROCESSES;

BINARY COLLISION; SELF DIFFUSION; VELOCITY AUTOCORRELATION FUNCTION;

DIFFUSION IN LIQUIDS;

EID: 0033534833     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477974     Document Type: Article

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34. Interestingly, the first part of our program has been applied to a hard sphere fluid by Tang and Evans [ Phys. Rev. Lett. 72, 1666 (1994)]. These authors used a harmonic mode model for self-diffusion; for high densities their VACF agrees well with the MD data; they did not include cage relaxation and therefore could not calculate the self-diffusion coefficient. Harmonic motion has also been invoked in a study of the hard sphere crystal dynamics [ T. Kirkpatrick, J. Stat. Phys. 57, 483 (1989)].
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