DC FieldValueLanguage
dc.contributorDepartment of Mechanical Engineeringen_US
dc.creatorHe, Cen_US
dc.creatorChi, Yen_US
dc.creatorZhang, Pen_US
dc.date.accessioned2021-05-13T08:32:43Z-
dc.date.available2021-05-13T08:32:43Z-
dc.identifier.issn1540-7489en_US
dc.identifier.urihttp://hdl.handle.net/10397/89921-
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectAlmost periodic functionen_US
dc.subjectMulti-structural approximationen_US
dc.subjectPartition functionen_US
dc.subjectTorsional anharmonicityen_US
dc.subjectVoronoi tessellationen_US
dc.titleApproximate reconstruction of torsional potential energy surface based on voronoi tessellationen_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.spage757en_US
dc.identifier.epage766en_US
dc.identifier.volume38en_US
dc.identifier.issue1en_US
dc.identifier.doi10.1016/j.proci.2020.08.049en_US
dcterms.abstractTorsional modes within a complex molecule containing various functional groups are often strongly coupled so that the harmonic approximation and one-dimensional torsional treatment are inaccurate to evaluate their partition functions. A family of multi-structural approximation methods have been proposed and applied in recent years to deal with the torsional anharmonicity. However, these methods approximate the exact “almost periodic” potential energy as a summation of local periodic functions with symmetric barrier positions and heights. In the present theoretical study, we illustrated that the approximation is inaccurate when torsional modes present non-uniformly distributed local minima. Thereby, we proposed an improved method to reconstruct approximate potential to replace the periodic potential by using information of the local minima and their Voronoi tessellation. First, we established asymmetric barrier heights by introducing two periodicity parameters and assuming that the exact barrier positions are at the boundaries of Voronoi cells. Second, we used multiplicatively weighted Voronoi tessellation to refine the barrier heights and positions by defining a structure-related distance metric. The proposed method has been tested for a few higher-dimensional cases, all of which show promising improved accuracy.en_US
dcterms.accessRightsembargoed accessen_US
dcterms.bibliographicCitationProceedings of the Combustion Institute, 2021, v. 38, no. 1, p. 757-766en_US
dcterms.isPartOfProceedings of the Combustion Instituteen_US
dcterms.issued2021-
dc.identifier.scopus2-s2.0-85092078468-
dc.description.validate202105 bcvcen_US
dc.description.oaNot applicableen_US
dc.identifier.FolderNumbera0836-n01en_US
dc.identifier.SubFormID1945en_US
dc.description.fundingSourceOthersen_US
dc.description.fundingText4-BCE8en_US
dc.description.pubStatusPublisheden_US
dc.date.embargo2024.01.01en_US
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