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Updated: Dec 31, 2025

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
Published on: May 15, 2017
On the temperature dependence of liquid structure
Zeke A Piskulich1, Ward H Thompson1
1Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA.
Abstract:
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.
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