Details
| Original language | English |
|---|---|
| Pages (from-to) | 161-173 |
| Number of pages | 13 |
| Journal | International Journal of Thermophysics |
| Volume | 22 |
| Issue number | 1 |
| Publication status | Published - Jan 2001 |
Abstract
Self-diffusion coefficients and viscosities for the Lennard-Jones fluid were obtained from extensive equilibrium molecular dynamics simulations using the Einstein plot method. Over 300 simulated state points cover the entire fluid region from the low-density gas to the compressed liquid close to the melting line in the temperature range T* = Tk/ε = 0.7 to 6.0. The translational-translational, translational-configurational, and configurational-configurational contributions to the viscosity are resolved over this broad range of fluid states, thus providing coherent insight into the nature of this transport property. The uncertainties of the simulation data are conservatively estimated to be 0.5 % for self-diffusion coefficients and 2% for viscosities in the liquid region, increasing to 15% at low-density gaseous states.
Keywords
- Einstein relation, Equilibrium molecular dynamics, Lennard-Jones fluid, Self-diffusion coefficient, Transport properties, Viscosity, Viscosity contributions
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: International Journal of Thermophysics, Vol. 22, No. 1, 01.2001, p. 161-173.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A Molecular Dynamics Simulation Study of the Self-Diffusion Coefficient and Viscosity of the Lennard-Jones Fluid
AU - Meier, K.
AU - Laesecke, A.
AU - Kabelac, S.
N1 - Copyright: Copyright 2005 Elsevier Science B.V., Amsterdam. All rights reserved.
PY - 2001/1
Y1 - 2001/1
N2 - Self-diffusion coefficients and viscosities for the Lennard-Jones fluid were obtained from extensive equilibrium molecular dynamics simulations using the Einstein plot method. Over 300 simulated state points cover the entire fluid region from the low-density gas to the compressed liquid close to the melting line in the temperature range T* = Tk/ε = 0.7 to 6.0. The translational-translational, translational-configurational, and configurational-configurational contributions to the viscosity are resolved over this broad range of fluid states, thus providing coherent insight into the nature of this transport property. The uncertainties of the simulation data are conservatively estimated to be 0.5 % for self-diffusion coefficients and 2% for viscosities in the liquid region, increasing to 15% at low-density gaseous states.
AB - Self-diffusion coefficients and viscosities for the Lennard-Jones fluid were obtained from extensive equilibrium molecular dynamics simulations using the Einstein plot method. Over 300 simulated state points cover the entire fluid region from the low-density gas to the compressed liquid close to the melting line in the temperature range T* = Tk/ε = 0.7 to 6.0. The translational-translational, translational-configurational, and configurational-configurational contributions to the viscosity are resolved over this broad range of fluid states, thus providing coherent insight into the nature of this transport property. The uncertainties of the simulation data are conservatively estimated to be 0.5 % for self-diffusion coefficients and 2% for viscosities in the liquid region, increasing to 15% at low-density gaseous states.
KW - Einstein relation
KW - Equilibrium molecular dynamics
KW - Lennard-Jones fluid
KW - Self-diffusion coefficient
KW - Transport properties
KW - Viscosity
KW - Viscosity contributions
UR - http://www.scopus.com/inward/record.url?scp=0037569671&partnerID=8YFLogxK
U2 - 10.1023/A:1006715921252
DO - 10.1023/A:1006715921252
M3 - Article
AN - SCOPUS:0037569671
VL - 22
SP - 161
EP - 173
JO - International Journal of Thermophysics
JF - International Journal of Thermophysics
SN - 0195-928X
IS - 1
ER -