Details
| Original language | English |
|---|---|
| Pages (from-to) | 9526-9535 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 121 |
| Issue number | 19 |
| Early online date | 4 Nov 2004 |
| Publication status | Published - 15 Nov 2004 |
| Externally published | Yes |
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 121, No. 19, 15.11.2004, p. 9526-9535.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Transport coefficients of the Lennard-Jones model fluid
T2 - II Self-diffusion
AU - Meier, Karsten
AU - Laesecke, Arno
AU - Kabelac, Stephan
N1 - Copyright: Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2004/11/15
Y1 - 2004/11/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=10844280609&partnerID=8YFLogxK
U2 - 10.1063/1.1786579
DO - 10.1063/1.1786579
M3 - Article
AN - SCOPUS:10844280609
VL - 121
SP - 9526
EP - 9535
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 19
ER -