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Translational and rotational dynamics of simple dense fluids

J. Chem. Phys. 88, 5035 (1988); doi:10.1063/1.454684

Issue Date: 15 April 1988

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Glenn T. Evans
Department of Chemistry, Oregon State University, Corvallis, Oregon 97331
The Mori method and the pseudo-Liouville formalism have been combined in an analysis of the translational and rotational diffusion coefficients of a dense fluid of hard bodies. Correlated recollisions, due to caging, appear naturally in this theory and their effect is to increase the translational friction on a tagged spherical molecule in a hard sphere bath and to increase the rotational friction on a hard nonspherical convex body in a hard sphere fluid. The calculated increase in friction from liquid state correlated caging corrections is in rough accord with the molecular dynamics calculation of Alder et al. on spherical systems and brings kinetic theory predictions for rotational friction coefficients in closer accord with experiment. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 28 September 1987; accepted 28 December 1987
Permalink: http://link.aip.org/link/?JCPSA6/88/5035/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Gy
    Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Statistical theories of liquid structure
  • 66.10.Cb
    Transport properties of condensed matter (nonelectronic) Diffusion and ionic conduction in liquids Diffusion and thermal diffusion
  • YEAR: 1988

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (23)
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    (c) for recent work, see B. Kamgar-Parsi, E. G. D. Cohen, and I. M. Schepper, ibid. 35, 4781 (1987).
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    (c) For an ellipsoidal diatom [with semiminor axis C, semimajor axis B, and e2 = (B2−C2)/B2], we have the following geometric functions: Ra = (B/2)[1+(2e)−1(l−e2)ln{(1+e)/(1−e)}], Sa = 2piB2[1−e2+e−1(1−e2)1/2 sin−1 e], Sab = Sa+pisigma<sub>b</sub><sup>2</sup>+4pisigmabRa.
  20. In priniciple one requires the full anisotropic contact rdf to evaluate the angular momentum cross section for a convex body in a fluid of spheres. Scaled particle theory calculations [R. S. C. She, C. James, and G. T. Evans, J. Chem. Phys. 85, 1525 (1986)] indicate that the angle dependence of g is weak and can be suppressed.
    21. Boublik's [T. Boublik, Mol. Phys. 42, 209 (1981)], approximate isotropic contact rdf for a convex body in bath of spheres is giso = y+2rho*y3(Sa/Sab)(3−2rho*)+rho*y2gamma{6(Ra/sigmab)(1−2rho*)+5rho*} with y = 1/(1−rho*) and gamma = (4piR<sub><i>a</i></sub><sup>2</sup>/Sab)(pisigma<sub><i>b</i></sub><sup>2</sup>−Sa)/Sa.
  21. G. T. Evans, J. Chem. Phys. 86, 3860 (1987). For atom-diatom collisions involving slighlty aspherical but ellipsoidal diatoms [with geometric paramters of Ref. 19(c)], the angular momentum cross section is sigmaJ~=(4/15)pi(µC2/I)[((1/2))sigmab+C]2{(B/C)2−1}2. The function D12(k-hat) is denned in this reference.
  22. J. R. Mehaffey, R. C. Desai, and R. Kapral, J. Chem. Phys. 66, 1665 (1977).
  23. J. O'Dell and B. J. Berne, J. Chem. Phys. 63, 2376 (1975).

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