Molecular dynamics simulations of glycerol glass-forming liquid

被引：57

作者：

Blieck, J ^{[1
]}

Affouard, F ^{[1
]}

Bordat, P ^{[1
]}

Lerbret, A ^{[1
]}

Descamps, M ^{[1
]}

机构：

[1] Univ Lille 1, Lab Dynam & Struct Mat Mol, CNRS, UMR 8024, F-59655 Villeneuve Dascq, France

来源：

CHEMICAL PHYSICS | 2005年 / 317卷 / 2-3期

关键词：

molecular dynamics; simulation; supercooled liquids; glass transition;

D O I：

10.1016/j.chemphys.2005.05.045

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural and dynamical properties of liquid glycerol have been investigated by Molecular Dynamics simulations. An improved model based on a slight reparametrisation of the all-atoms AMBER force field used in [R. Chelli, P. Procacci, G. Cardini, R.G.D. Valle, S. Califano, Phys. Chem. Chem. Phys. 1 (1999) 871] is presented. The structure remains satisfactory, qualitatively similar to that obtained from the original model. This new model is also found to reproduce significantly better the diffusion coefficient and the correlations times as they can be deduced from neutron spin echo (NSE) experiments. Structural heterogeneities revealed as a pre-peak of the static structure factor S(Q) close to Q similar to 0.6 angstrom(-1) are observed. Our results are also found compatible with predictions of the Mode Coupling Theory. (C) 2005 Elsevier B.V. All rights reserved.

引用

页码：253 / 257

页数：5

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