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Molecular dynamics simulations of glycerol glass-forming liquid

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
317
Identifiers
DOI: 10.1016/j.chemphys.2005.05.045
Keywords
  • Molecular Dynamics
  • Simulation
  • Supercooled Liquids
  • Glass Transition

Abstract

Abstract 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 ∼ 0.6 Å −1 are observed. Our results are also found compatible with predictions of the Mode Coupling Theory.

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