Xia, W.
, Song, J.
, Hansoge, N.
, Phelan Jr., F.
, Keten, S.
and Douglas, J.
(2018),
Energy Renormalization to Coarse-Graining of the Dynamics of a Model Glass-Forming Liquid, Journal of Physical Chemistry B, [online], https://doi.org/10.1021/acs.jpcb.8b00321
(Accessed April 18, 2024)
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Energy Renormalization to Coarse-Graining of the Dynamics of a Model Glass-Forming Liquid
Published
Author(s)
, Jake Song, Nitin Hansoge, , Sinan Keten,
Abstract
Soft condensed matters characteristically exhibit a strong temperature dependence of relaxation properties due to glass formation, but currently no effective temperature transferable coarse- graining method exists that allows for the prediction of their dynamic properties. We address this fundamental problem through an energy-renormalization scheme in conjunction with the localization model (LM) of relaxation. Taking ortho-terphenyl (OTP) as a model glass-forming liquid, we show that preserving the Debye-Waller Factor via renormalizing the cohesive interaction under coarse-graining allows for quantitative prediction of both short and long- time dynamics covering the entire temperature range of glass formation.Citation
Journal of Physical Chemistry B
Volume
122
Issue
6
Pub Type
Journals
Download Paper
Keywords
molecular dynamics, coarse-graining, glass, liquid dynamics
Citation
Created February 4, 2018, Updated October 12, 2021