ArticleThe Journal of chemical physics2017
Temperature extrapolation of multicomponent grand canonical free energy landscapes.
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 8 papers.
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Who cites it
8 citing papers in PubMed.
- Efficient Modeling of Water Adsorption in MOFs Using Interpolated Transition Matrix Monte Carlo.ACS applied materials & interfaces · 2024Article
- 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
- Simulation methods for liquid-liquid phase separation of disordered proteins.Current opinion in chemical engineering · 2019Article
- Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules.Journal of chemical theory and computation · 2018Article
- Predicting structural properties of fluids by thermodynamic extrapolation.The Journal of chemical physics · 2018Article
- Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations.The Journal of chemical physics · 2017Article
- Multivariable extrapolation of grand canonical free energy landscapes.The Journal of chemical physics · 2017Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions to the classical partition function were neglected for simplicity [N. A. Mahynski et al., J. Chem. Phys. 146, 074101 (2017)]. Here, we generalize the derivation to admit these contributions in order to explicitly illustrate the differences that result. Specifically, we show how factoring out kinetic energy effects a priori, in order to consider only the configurational partition function, leads to simpler mathematical expressions that tend to produce more accurate extrapolations than when these effects are included. We demonstrate this by comparing and contrasting these two approaches for the simple cases of an ideal gas and a non-ideal, square-well fluid.
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Registered trials
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