Abstract
Non-Gaussian dynamics in low-temperature liquids are assigned to spatial fluctuations of relax- ation times and linear transport coefficients (dynamic heterogeneity). In contrast, molecular dy- namics simulations of SPC/E water assign non-Gaussian dynamics to electrostatic intermolecular interactions growing in prominence with lowering temperature. Translational non-Gaussian param- eter and rotational/translational relaxation times follow master curves produced by either changing temperature or liquid’s dipole moment. Static and dynamic compensation relations found for bulk water are assigned to the separation of time scales between density and electrostatic fluctuations.
Supplementary materials
Title
Dynamics of Low-Temperature Water are Driven by Electrostatics. Supplementary Material
Description
Complementary results, derivations, simulation methods.
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Supplementary weblinks
Title
Molecular Dynamics analysis software
Description
A comprehensive molecular dynamics analysis pipeline for NAMD simulations.
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