NH3 as simple clathrate-hydrate catalyst: Experiment and theory

Basit Öğe Kaydı
dc.contributor.authorKilic, Murat
dc.contributor.authorDevlin, J. Paul
dc.contributor.authorUras-Aytemiz, Nevin
dc.date.accessioned2024-09-29T16:01:10Z
dc.date.available2024-09-29T16:01:10Z
dc.date.issued2018
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe catalytic action of NH3 within the all-vapor approach for instant clathrate hydrate (CH) formation is studied using both FTIR spectroscopy and ab initio molecular dynamics simulations. A unique property of NH3, namely, the rapid abundant penetration and occupation of the water network, creates defects, particularly Bjerrum D-defects, in the hydrate frame that are generally stabilized by guest NH3 molecules in the cages. Furthermore, insertion of NH3 seriously disturbs the hydrate network where the guest NH3 molecules also make fluxional H-bonds with the host water molecules. These defects strongly facilitate a sub-second formation of the simple NH3 s-II gas hydrate at 160 K. FTIR spectra of aerosols of the NH3 s-II CH have been measured, and the displacement of both small and large cage NH3 guests by CO2 and tetrahydrofuran is examined. Published by AIP Publishing.en_US
dc.description.sponsorshipNational Science Foundation (NSF) [CHE-1213732, CHE-1566600]; 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 Nos. CHE-1213732 and CHE-1566600 is gratefully acknowledged. N.U.-A.is appreciative of partial support for this project by Karabuk University-Turkey through Grant No. KBU-BAP-13/2-DR-001. The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1063/1.5029908
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issue23en_US
dc.identifier.pmid29935504en_US
dc.identifier.scopus2-s2.0-85048673385en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1063/1.5029908
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5566
dc.identifier.volume148en_US
dc.identifier.wosWOS:000435990200021en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAip Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMolecular-Dynamicsen_US
dc.subjectFt-Iren_US
dc.subjectAmmoniaen_US
dc.subjectIceen_US
dc.subjectRatesen_US
dc.subjectConversionen_US
dc.subjectDefectsen_US
dc.titleNH3 as simple clathrate-hydrate catalyst: Experiment and theoryen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu