DOI: 10.1063/1.431868. Studies in molecular dynamics. XV. High temperature description of the transport coefficients

Studies in molecular dynamics. XV. High temperature description of the transport coefficients

10.1063/1.431868

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The power series expansion of the transport coefficients in the attractive potential relative to the kinetic energy does not exist. However, the first term in this expansion appears to exist and is evaluated indirectly by molecular dynamics at various densities. For the diffusion coefficient this first term is predicted quantitatively at high density by the enhanced local density in the region of the attractive potential relative to that of the hard sphere system. Furthermore, since the enhanced density does not affect the kinetic contribution to the viscosity and thermal conductivity, these transport coefficients compare favorably with the predictions of the Boltzmann equation. An explicit calculation of the first term requires statistical mechanical averaging before expansion, a procedure unsuitable to molecular dynamics computations and which has as yet been unattained analytically at any finite density.

Bibliography

Alley, W. E., & Alder, B. J. (1975). Studies in molecular dynamics. XV. High temperature description of the transport coefficients. The Journal of Chemical Physics, 63(9), 3764â3768.

Authors 2

W. E. Alley (first)
B. J. Alder (additional)

References 10 Referenced 24

10.1063/1.1677637 / J. Chem. Phys. (1972)
10.1063/1.1696465 / J. Chem. Phys. (1965)
10.1063/1.1677764 / J. Chem. Phys. (1972)
10.1080/00268977100102061 / Mol. Phys. (1971)
10.1016/0031-8914(74)90231-6 / Physica (Utrecht) (1974)
10.1103/PhysRevA.10.2461 / Phys. Rev. A (1974)
10.1063/1.1667927 / J. Chem. Phys. (1968)
10.1063/1.1730376 / J. Chem. Phys. (1959)
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10.1080/00268975800100331 / Mol. Phys. (1958)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 3:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:17 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 3:02 p.m.)
Issued	49 years, 9 months ago (Nov. 1, 1975)
Published	49 years, 9 months ago (Nov. 1, 1975)
Published Print	49 years, 9 months ago (Nov. 1, 1975)

Funders 0

None

BibTeX

@article{Alley_1975, title={Studies in molecular dynamics. XV. High temperature description of the transport coefficients}, volume={63}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431868}, DOI={10.1063/1.431868}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Alley, W. E. and Alder, B. J.}, year={1975}, month=nov, pages={3764–3768} }

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