Soft-sphere soft glasses

D. M. Heyes

doi:10.1063/1.3266845

2009-11-30

PRE

D. M. Heyes *

Stuart M. Clarke

A. C. Brańka

DOI：10.1063/1.3266845

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摘要

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Molecular dynamics simulations have been used to compute physical properties of model fluids in which the particles interacted via the soft-sphere pair potential (SSP) phi(r)=epsilon(sigma/r)(n), where epsilon and sigma are the characteristic energy and distance, respectively. The emphasis is on small values of n, tending to the lower theromodynamically allowed bound of 3+. An accurate equation of state for the SSP fluid is obtained, consisting of two terms, and as n -> 3+, the compressibility factor, Z tends to Z=B-2 zeta(n/3) for zeta>0, where B-2 is the second virial coefficient, and zeta=pi N sigma(3)/6V is a nominal packing fraction for N particles in volume V. A simple formula for the position of the first peak in the radial distribution function in the soft particle limit is proposed and shown to agree with the simulation data. The fluid phase velocity autocorrelation function at fluid-solid coexistence becomes more oscillatory as n decreases. Values for the self-diffusion coefficient D and shear viscosity eta were calculated as a function of n and density, and these were used to estimate the n-dependence of an ideal glass transition. The glass transition shifts relatively further into the solid part of the phase diagram as softness (similar to 1/n) increases. D decreases by ca. 75% and eta increases by about a factor of 3 along the fluid-solid coexistence line from n=infinity to 3.25. Non-Gaussian behavior was calculated from the particle displacements as a function of particle softness. A screened soft-sphere potential, SSSP, was introduced to explore the effects for small n of the long range part of the potential in relation to the scale of the local structure. The SSSP with suitable analytic form and parameters can give statistically indistinguishable results from the full SSP for the static properties, D and eta.

Keyword:

compressibility

glass transition

molecular dynamics method

self-diffusion