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dc.contributor.authorSema Özen, Alimet
dc.contributor.authorAkdeniz, Zehra
dc.date.accessioned2022-12-01T07:50:28Z
dc.date.available2022-12-01T07:50:28Z
dc.date.issued2022en_US
dc.identifier.citationAkdeniz, Z. (2022). Structure and Bonding in Cryolitic Melts A Combined Study by Density Functional Theory and Ionic Model Calculations. Journal of Molecular Liquids, 120771, p. 1-17.en_US
dc.identifier.issn0167-7322 / 1873-3166
dc.identifier.urihttps://hdl.handle.net/20.500.12960/1456
dc.description.abstractPresent study aims to analyze the nature of the bonding of ion pairs and formation of Al(III) fluorocomplexes by discussing the detailed ion pair interactions for various microclusters on AlF3/NaF solutions (cryolitic melts). Using a comparative study between the density functional theory and an interionic force-field model calculations developed in our group, the structure of neutral micro clusters in cryolitic melts are analyzed to reveal their bonding characteristics of the ion pairs. Quantum Theory of Atoms in Molecules (QTAIM) analyses were perfomed in order to understand the molecular or ionic interactions both in vacuo and in dielectric continuum. This study provides detailed information about the local structure in cryolitic melts in terms of the bonding interactions between the ions.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Liquidsen_US
dc.relation.isversionof10.1016/j.molliq.2022.120771en_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectAlkali - Aluminium Fluoridesen_US
dc.subjectCharged Clustersen_US
dc.subjectDFTen_US
dc.subjectIonic Modelen_US
dc.subjectQTAIM analysisen_US
dc.titleStructure and bonding in cryolitic melts a combined study by density functional theory and ionic model calculationsen_US
dc.typearticleen_US
dc.departmentDenizcilik Fakültesi, Deniz Ulaştırma İşletme Mühendisliği Bölümüen_US
dc.contributor.institutionauthorSema Özen, Alimet
dc.identifier.volume368en_US
dc.identifier.startpage1en_US
dc.identifier.endpage17en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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