Stokes-Einstein relation for pure simple fluids

doi:10.1063/1.2738063

2007-06-14

PRE

M. Cappelezzo *

C. A. Capellari

Sérgio Henrique Pezzin

Luiz Antônio Ferreira Coelho

DOI：10.1063/1.2738063

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摘要

En 中文

The authors employed the equilibrium molecular dynamics technique to calculate the self-diffusion coefficient and the shear viscosity for simple fluids that obey the Lennard-Jones 6-12 potential in order to investigate the validity of the Stokes-Einstein (SE) relation for pure simple fluids. They performed calculations in a broad range of density and temperature in order to test the SE relation. The main goal of this work is to exactly calculate the constant, here denominated by alpha, present in the SE relation. Also, a modified SE relation where a fluid density is raised to a power in the usual expression is compared to the classical expression. According to the authors' simulations slip boundary conditions (alpha=4) can be satisfied in some state points. An intermediate value of alpha=5 was found in some regions of the phase diagram confirming the mode coupling theory. In addition depending on the phase diagram point and the definition of hydrodynamics radius, stick boundary condition (alpha=6) can be reproduced. The authors investigated the role of the hydrodynamic radius in the SE relation using three different definitions. The authors also present calculations for alpha in a hard-sphere system showing that the slip boundary conditions hold at very high density. They discuss possible explanations for their results and the role of the hydrodynamic radius for different definitions in the SE relation. (c) 2007 American Institute of Physics.

Keyword:

MOLECULAR-DYNAMICS SIMULATIONS

TRANSPORT-COEFFICIENTS

BOUNDARY-CONDITIONS

BROWNIAN-MOTION

SELF-DIFFUSION

LIQUIDS

SOLVENT

SPHERE

LAW

VISCOSITIES

期刊

Journal of Chemical Physics

IF:

3.1

论文数:

7.2W

被引数:

23.2W

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