Dynamic heterogeneity in supercooled liquids studied by molecular dynamics, isoconfigurational ensemble, and normal mode analysis

Details Dynamic heterogeneity in supercooled liquids studied by molecular dynamics, isoconfigurational ensemble, and normal mode analysis Dynamic heterogeneity in supercooled liquids studied by molecular dynamics, isoconfigurational ensemble, and normal mode analysis

2009-10-14

arxiv.org/abs/0910.2535v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

13 pages, 11 figures (color)

Scientific paper

Detailed analyses were performed for dynamic heterogeneity in supercooled liquids using three different numerical methods, i.e., standard molecular dynamics (MD), isoconfigurational (IC) ensemble analysis, and normal mode (NM) analysis. Standard MD simulations revealed that dynamic heterogeneity appears in supercooled liquids and becomes much more prominent as the temperature is lowered toward the glass transition. It was also found that the dynamical propensity obtained by IC analysis is coincident well with the dynamic heterogeneity determined by MD, suggesting that dynamic heterogeneity in supercooled liquids is strongly correlated with the initial configuration of the particles. To confirm this supposition, NM analysis was used to calculate the local Debye Waller factors (DWFs) of particles that completely disregarded the effects of momentum. Notable spatial correlations were observed among the dynamic heterogeneity determined by MD, the propensity determined by IC analysis, and DWFs determined by NM analysis.

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