Molecular Modes and Dynamics of HCI and DCI Guests of Gas Clathrate Hydrates

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dc.contributor.authorUras-Aytemiz, Nevin
dc.contributor.authorBalci, F. Mine
dc.contributor.authorMaslakci, Zafer
dc.contributor.authorOzsoy, Hasan
dc.contributor.authorDevlin, J. Paul
dc.date.accessioned2024-09-29T16:00:59Z
dc.date.available2024-09-29T16:00:59Z
dc.date.issued2015
dc.departmentKarabük Üniversitesien_US
dc.description.abstractRecent years have yielded advances in the placement of unusual molecules as guests within clathrate hydrates (CHs) without severe distortion of the classic lattice structures. Reports describing systems for which observable but limited distortion does occur are available for methanol, ammonia, acetone, and small ether molecules. In these particular examples, the large-cage molecules often participate as non-classical guests H-bonded to the cage walls. Here, we expand the list of such components to include HCl/DCl and HBr as small-cage guests. Based on FTIR spectra of nanocrystalline CHs from two distinct preparative methods combined with critical insights derived from on-the-fly molecular dynamics and ab initio computational data, a coherent argument emerges that these strong acids serve as a source of molecular small-cage guests, ions, and orientational defects. Depending on the HCl/DCl content the ions, defects and molecular guests determine the CH structures, some of which form in sub-seconds via an all-vapor preparative method.en_US
dc.description.sponsorshipNational Science Foundation (NSF) [CHE-1213732]; Karabuk University, Turkey [KBU-BAP-13/2-DR-001]en_US
dc.description.sponsorshipSupport of this research by the National Science Foundation (NSF) through Grant CHE-1213732 is gratefully acknowledged. N.U.-A. is appreciative of partial support for this project by Karabuk University, Turkey, through No. KBU-BAP-13/2-DR-001.en_US
dc.identifier.doi10.1021/acs.jpca.5b07019
dc.identifier.endpage9026en_US
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.issue34en_US
dc.identifier.pmid26225898en_US
dc.identifier.scopus2-s2.0-84940399145en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage9018en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.5b07019
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5473
dc.identifier.volume119en_US
dc.identifier.wosWOS:000360415400006en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectInfrared-Spectraen_US
dc.subjectCorrelation-Energyen_US
dc.subjectHydrogen-Chlorideen_US
dc.subjectIce Surfaceen_US
dc.subjectProtonen_US
dc.subjectClustersen_US
dc.subjectApproximationen_US
dc.subjectIonizationen_US
dc.subjectConversionen_US
dc.subjectKineticsen_US
dc.titleMolecular Modes and Dynamics of HCI and DCI Guests of Gas Clathrate Hydratesen_US
dc.typeArticleen_US

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