On the temperature dependence of liquid structure

We introduce a straightforward method for predicting an equilibrium distribution function over a wide range of temperatures from a single-temperature simulation. The approach is based on a simple application of fluctuation theory and requires only a standard equilibrium molecular dynamics (or Monte...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-01, Vol.152 (1), p.011102-011102
Main Authors: Piskulich, Zeke A., Thompson, Ward H.
Format: Article
Language:English
Subjects:
Computer simulation
Distribution functions
Fluctuation theory
Molecular dynamics
Radial distribution
Room temperature
Simulation
Temperature
Temperature dependence
Water
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Summary:We introduce a straightforward method for predicting an equilibrium distribution function over a wide range of temperatures from a single-temperature simulation. The approach is based on a simple application of fluctuation theory and requires only a standard equilibrium molecular dynamics (or Monte Carlo) simulation. In addition, it provides mechanistic insight into the origin of the temperature-dependent behavior. We illustrate the method by predicting the structure of liquid water, as represented by the O–O radial distribution function, for temperatures from 235 to 360 K from a room temperature molecular dynamics simulation.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5135932