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PUBLICATIONS

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

Published

Author(s)

Wenjie Xia, Jake Song, Nitin Hansoge, Frederick R. Phelan Jr., Sinan Keten, Jack F. Douglas

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

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DOI Link

Keywords

molecular dynamics, coarse-graining, glass, liquid dynamics
Modeling and computational material science, Condensed matter and Atomic / molecular / quantum

Citation

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 October 9, 2025)

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Created February 4, 2018, Updated October 12, 2021
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