On the temperature dependence of liquid structure

ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 152, 011102 (2020).

DOI: 10.1063/1.5135932

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. Published under license by AIP Publishing.

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