Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid.

ABSTRACT: Coarse-grained modeling achieves the enhanced computational efficiency required to model glass-forming materials by integrating out "unessential" molecular degrees of freedom, but no effective temperature transferable coarse-graining method currently exists to capture dynamics. We address this fundamental problem through an energy-renormalization scheme, in conjunction with the localization model of relaxation relating the Debye-Waller factor ⟨u²⟩ to the structural relaxation time τ. Taking ortho-terphenyl as a model small-molecule glass-forming liquid, we show that preserving ⟨u²⟩ (at picosecond time scale) under coarse-graining by renormalizing the cohesive interaction strength allows for quantitative prediction of both short- and long-time dynamics covering the ent

SUBMITTER: Xia W 

PROVIDER: S-EPMC6217959 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature