A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

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dc.contributor.authorAltınbaş Özpınar, Gül
dc.contributor.authorBeierlein, Frank R.
dc.contributor.authorPeukert, Wolfgang
dc.contributor.authorZahn, Dirk
dc.contributor.authorClark, Timothy
dc.date.accessioned2021-03-20T20:16:04Z
dc.date.available2021-03-20T20:16:04Z
dc.date.issued2012
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.descriptionClark, Timothy/0000-0001-7931-4659; peukert, wolfgang/0000-0002-2847-107Xen_US
dc.description.abstractMolecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated by calculating values for the cohesive energy, sublimation temperature, and melting point from the MD data. The cohesive energies computed from simulations of cubic and rectangular prismatic urea crystals in vacuo at 300 K agreed very well with the experimental sublimation enthalpies reported at 298 K. We also found very good agreement between the melting points as observed experimentally and from simulations. Annealing the crystals just below the melting point leads to reconstruction to form crystal faces that are consistent with experimental observations. The simulations reveal a melting mechanism that involves surface (corner/edge) melting well below the melting point, and rotational disordering of the urea molecules in the corner/edge regions of the crystal, which then facilitates the translational motion of these molecules.en_US
dc.description.sponsorshipDeutsche ForschungsgemeinschaftGerman Research Foundation (DFG) [PE 42710-2]; Excellence Cluster Engineering of Advanced Materialsen_US
dc.description.sponsorshipThis work was supported by the Deutsche Forschungsgemeinschaft as part of the project PE 42710-2 and the Excellence Cluster Engineering of Advanced Materials.en_US
dc.identifier.doi10.1007/s00894-011-1336-5en_US
dc.identifier.endpage3466en_US
dc.identifier.issn1610-2940
dc.identifier.issue8en_US
dc.identifier.pmid22281810en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage3455en_US
dc.identifier.urihttp://doi.org/10.1007/s00894-011-1336-5
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1270
dc.identifier.volume18en_US
dc.identifier.wosWOS:000307276900002en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorAltınbaş Özpınar, Gül
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCrystal simulationsen_US
dc.subjectForce fielden_US
dc.subjectMolecular dynamicsen_US
dc.subjectUreaen_US
dc.titleA test of improved force field parameters for urea: molecular-dynamics simulations of urea crystalsen_US
dc.typeArticleen_US

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