DOI: 10.1063/1.1786579. Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion

Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion

10.1063/1.1786579

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In an extensive computer simulation study, the transport coefficients of the Lennard-Jones model fluid were determined with high accuracy from equilibrium molecular-dynamics simulations. In the frame of time-correlation function theory, the generalized Einstein relations were employed to evaluate the transport coefficients. This second of a series of four papers presents the results for the self-diffusion coefficient, and discusses and interprets the behavior of this transport coefficient in the fluid region of the phase diagram. The uncertainty of the self-diffusion data is estimated to be 1% in the gas region and 0.5% at high-density liquid states. With the very accurate data, even fine details in the shape of the self-diffusion isotherms are resolved, and the previously little-investigated behavior of the self-diffusion coefficient at low-density gaseous states is analyzed in detail. Finally, aspects of the mass transport mechanisms on the molecular scale are explored by an analysis of the velocity autocorrelation functions.

Bibliography

Meier, K., Laesecke, A., & Kabelac, S. (2004). Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion. The Journal of Chemical Physics, 121(19), 9526â9535.

Authors 3

Karsten Meier (first)
Arno Laesecke (additional)
Stephan Kabelac (additional)

References 69 Referenced 130

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Dates

Type	When
Created	20 years, 9 months ago (Nov. 4, 2004, 6:08 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:13 p.m.)
Indexed	1 day, 1 hour ago (Aug. 22, 2025, 12:46 a.m.)
Issued	20 years, 9 months ago (Nov. 15, 2004)
Published	20 years, 9 months ago (Nov. 15, 2004)
Published Print	20 years, 9 months ago (Nov. 15, 2004)

Funders 0

None

BibTeX

@article{Meier_2004, title={Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1786579}, DOI={10.1063/1.1786579}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Meier, Karsten and Laesecke, Arno and Kabelac, Stephan}, year={2004}, month=nov, pages={9526–9535} }

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