Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl

Details Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl

2001-04-07

arxiv.org/abs/cond-mat/0104129v1

J. Chem. Phys. 116, 1077 (2002)

Physics

Condensed Matter

Soft Condensed Matter

RevTex, 9 pages, 10 eps figures

Scientific paper

10.1063/1.1426417

Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering. The comparison of the simulated and measured dynamic structure factor, and the study of its properties in an extended momentum, frequency and temperature range allows: i) to conclude that the utilized molecular model gives rise to a dynamic structure factor in agreement with the experimental data, for those thermodynamic states and momentum values where the latter are available; ii) to confirm the existence of a slope discontinuity on the T-dependence of the sound velocity that, at finite Q, takes place at a temperature T_x higher than the calorimetric glass transition temperature T_g; iii) to find that the values of T_x is Q-dependent and that its vanishing Q limit is consistent with T_g. The latter finding is interpreted within the framework of the current description of the dynamics of supercooled liquids in terms of exploration of the potential energy landscape.

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