Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density.

ABSTRACT: Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical potentials in open-system mixtures) different from those at which the simulation was performed. This greatly reduces the computational cost in mapping out phase and structural transitions. In this work, we explore the limitations and accuracy of thermodynamic extrapolation applied to water, where qualitative shifts from anomalous to simple-fluid-like behavior are manifested through shifts in the liquid structure that occur as a function of both temperature and density. We present formulas for extrapolating in volume for canonical ensembles and demonstrate that linear extrapolations of water's structural properties are only accurate

SUBMITTER: Monroe JI 

PROVIDER: S-EPMC8061533 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature