Molecular dynamics simulations of glycerol glass-forming liquid

J. Blieck , Frederic Affouard , Patrice Bordat (1) , Adrien Lerbret , Michel Descamps

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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. © 2005 Elsevier B.V. All rights reserved.

Mots clés: Glass transition; Molecular dynamics; Simulation; Supercooled liquids

Domaines: Chimie

J. Blieck, Frederic Affouard, Patrice Bordat, Adrien Lerbret, Michel Descamps. Molecular dynamics simulations of glycerol glass-forming liquid. Chemical Physics, 2005, 317 (2-3), pp.253--257. ⟨10.1016/j.chemphys.2005.05.045⟩. ⟨hal-01567182⟩