Details
| Original language | English |
|---|---|
| Pages (from-to) | 3671-3687 |
| Number of pages | 17 |
| Journal | Journal of Chemical Physics |
| Volume | 121 |
| Issue number | 8 |
| Early online date | 10 Aug 2004 |
| Publication status | Published - 22 Aug 2004 |
| Externally published | Yes |
Abstract
The transport coefficients of the Lennard-Jones model fluid were analyzed with high accuracy from equilibrium molecular-dynamics simulations. The generalized Einstein relations were employed to evaluate the transport coefficients, in the frame of time-correlation function theory. The kinetic-kinetic, kinetic-potential and potential-potential viscosity contributions were resolved over the whole range of fluid states. The aspects of the momentum-transport mechanisms on the molecular scale were revealed by an additional analysis of the shear-stress correlation 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. 8, 22.08.2004, p. 3671-3687.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Transport coefficients of the Lennard-Jones model fluid
T2 - I. Viscosity
AU - Meier, Karsten
AU - Laesecke, Arno
AU - Kabelac, Stephan
N1 - Copyright: Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2004/8/22
Y1 - 2004/8/22
N2 - The transport coefficients of the Lennard-Jones model fluid were analyzed with high accuracy from equilibrium molecular-dynamics simulations. The generalized Einstein relations were employed to evaluate the transport coefficients, in the frame of time-correlation function theory. The kinetic-kinetic, kinetic-potential and potential-potential viscosity contributions were resolved over the whole range of fluid states. The aspects of the momentum-transport mechanisms on the molecular scale were revealed by an additional analysis of the shear-stress correlation functions.
AB - The transport coefficients of the Lennard-Jones model fluid were analyzed with high accuracy from equilibrium molecular-dynamics simulations. The generalized Einstein relations were employed to evaluate the transport coefficients, in the frame of time-correlation function theory. The kinetic-kinetic, kinetic-potential and potential-potential viscosity contributions were resolved over the whole range of fluid states. The aspects of the momentum-transport mechanisms on the molecular scale were revealed by an additional analysis of the shear-stress correlation functions.
UR - http://www.scopus.com/inward/record.url?scp=4444363480&partnerID=8YFLogxK
U2 - 10.1063/1.1770695
DO - 10.1063/1.1770695
M3 - Article
AN - SCOPUS:4444363480
VL - 121
SP - 3671
EP - 3687
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 8
ER -