ArticleThe Journal of chemical physics2017
Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations.
Article in The Journal of chemical physics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption.The journal of physical chemistry. B · 2022Article
- Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density.The Journal of chemical physics · 2020Article
- Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations.The journal of physical chemistry. A · 2020Article
- Predicting structural properties of fluids by thermodynamic extrapolation.The Journal of chemical physics · 2018Article
- FEASST: Free Energy and Advanced Sampling Simulation Toolkit.Journal of research of the National Institute of Standards and Technology · 2018Article
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Authors and funding
5 authors.
Funding
Abstract
Virial coefficients are predicted over a large range of both temperatures and model parameter values (i.e., alchemical transformation) from an individual Mayer-sampling Monte Carlo simulation by statistical mechanical extrapolation with minimal increase in computational cost. With this extrapolation method, a Mayer-sampling Monte Carlo simulation of the SPC/E (extended simple point charge) water model quantitatively predicted the second virial coefficient as a continuous function spanning over four orders of magnitude in value and over three orders of magnitude in temperature with less than a 2% deviation. In addition, the same simulation predicted the second virial coefficient if the site charges were scaled by a constant factor, from an increase of 40% down to zero charge. This method is also shown to perform well for the third virial coefficient and the exponential parameter for a Lennard-Jones fluid.
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Registered trials
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