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• W2066685008 abstract "We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair-interaction forms comprising a hard core and a combination of two shoulders and/or wells. Since model pair potentials like these are of interest for discretized or coarse-grained representations of effective interactions in complex fluids (e.g., for computationally intensive inverse optimization problems), we focus here on assessing how accurately their properties can be predicted by analytical or simple numerical closures including Percus-Yevick, hypernetted-chain, and reference hypernetted-chain closures and first-order mean spherical and modified first-order mean spherical approximations. To make quantitative comparisons between the predicted and simulated radial distribution functions, we introduce a cumulative structural error metric. For equilibrium fluid state points of these models, we find that the reference hypernetted-chain closure is the most accurate of the tested approximations as characterized by this metric or related thermodynamic quantities." @default.
• W2066685008 created "2016-06-24" @default.
• W2066685008 creator A5067474505 @default.
• W2066685008 creator A5089497300 @default.
• W2066685008 date "2015-04-30" @default.
• W2066685008 modified "2023-09-23" @default.
• W2066685008 title "Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories" @default.
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• W2066685008 doi "https://doi.org/10.1103/physreve.91.043307" @default.
• W2066685008 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25974612" @default.
• W2066685008 hasPublicationYear "2015" @default.
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