Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories

dc.contributor.utaustinauthorHollingshead, Kyle B.en_US
dc.contributor.utaustinauthorTruskett, Thomas M.en_US
dc.creatorHollingshead, Kyle B.en_US
dc.creatorTruskett, Thomas M.en_US
dc.date.accessioned2017-07-18T20:11:12Z
dc.date.available2017-07-18T20:11:12Z
dc.date.issued2015-04en_US
dc.description.abstractWe 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.en_US
dc.description.departmentChemical Engineeringen_US
dc.description.sponsorshipWelch Foundation F-1696en_US
dc.description.sponsorshipNational Science Foundation CBET-1403768en_US
dc.identifierdoi:10.15781/T2TB0Z98F
dc.identifier.citationHollingshead, Kyle B., and Thomas M. Truskett. "Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories." Physical Review E 91, no. 4 (2015): 043307.en_US
dc.identifier.doi10.1103/PhysRevE.91.043307en_US
dc.identifier.issn1539-3755en_US
dc.identifier.urihttp://hdl.handle.net/2152/61164
dc.language.isoEnglishen_US
dc.relation.ispartofUT Faculty/Researcher Worksen_US
dc.relation.ispartofserialPhysical Review Een_US
dc.rightsAdministrative deposit of works to Texas ScholarWorks: This works author(s) is or was a University faculty member, student or staff member; this article is already available through open access or the publisher allows a PDF version of the article to be freely posted online. The library makes the deposit as a matter of fair use (for scholarly, educational, and research purposes), and to preserve the work and further secure public access to the works of the University.en_US
dc.rights.restrictionopenen_US
dc.subjectradial-distribution functionen_US
dc.subjectuniversal scaling lawen_US
dc.subjectinverse designen_US
dc.subjectdiffusivityen_US
dc.subjectconsistenten_US
dc.subjecttransporten_US
dc.titlePredicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theoriesen_US
dc.typeArticleen_US

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