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dc.contributor.authorLi, Lunnaen
dc.contributor.authorTotton, Timen
dc.contributor.authorFrenkel, Daanen
dc.date.accessioned2018-10-31T06:51:16Z
dc.date.available2018-10-31T06:51:16Z
dc.date.issued2018-08en
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/284437
dc.description.abstractThe solubility of a crystalline material can be estimated from the absolute free energy of the solid and the excess solvation free energy. In the earlier work we presented a general-purpose molecular-dynamics-based methodology enabling solubility predictions of crystalline compounds, yielding accurate estimates of the aqueous solubilities of naphthalene at various pressures and temperatures. In the present work, we investigate a number of prototypical complex materials, including phenanthrene, calcite and aragonite over a range of temperatures and pressures. Our results provide stronger evidence for the power of the methodology for universal solubility predictions.
dc.description.sponsorshipBP International Centre for Advanced Materials (BP-ICAM)
dc.format.mediumPrinten
dc.languageengen
dc.publisherAIP
dc.titleComputational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials.en
dc.typeArticle
prism.issueIdentifier5en
prism.publicationDate2018en
prism.publicationNameThe Journal of chemical physicsen
prism.startingPage054102
prism.volume149en
dc.identifier.doi10.17863/CAM.31809
dcterms.dateAccepted2018-07-03en
rioxxterms.versionofrecord10.1063/1.5040366en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-08en
dc.contributor.orcidLi, Lunna [0000-0002-3986-1161]
dc.contributor.orcidFrenkel, Daniel [0000-0002-6362-2021]
dc.identifier.eissn1089-7690
rioxxterms.typeJournal Article/Reviewen
rioxxterms.freetoread.startdate2019-08-31


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