Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/27472
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dc.contributor.authorWolffis, Jarod J.-
dc.contributor.authorVANPOUCKE, Danny E.P.-
dc.contributor.authorSharma, Amit-
dc.contributor.authorLawler, Keith V.-
dc.contributor.authorForster, Paul M.-
dc.date.accessioned2018-12-06T11:16:15Z-
dc.date.available2018-12-06T11:16:15Z-
dc.date.issued2019-
dc.identifier.citationMICROPOROUS AND MESOPOROUS MATERIALS, 277, p. 184-196-
dc.identifier.issn1387-1811-
dc.identifier.urihttp://hdl.handle.net/1942/27472-
dc.description.abstractPartial atomic charge, which determines the magnitude of the Coulombic non-bonding interaction, represents acritical parameter in molecular mechanics simulations. Partial charges may also be used as a measure of physicalproperties of the system, ie. covalency, acidic/catalytic sites, etc. A range of methods, both empirical and abinitio, exist for calculating partial charges in a given solid, and several of them are compared here for siliceous(pure silica) zeolites. The relationships between structure and the predicted partial charge are examined. Thepredicted partial charges from different methods are also compared with related experimental observations,showing that a few of the methods offer some guidance towards identifying the T-sites most likely to undergosubstitution or for proton localization in acidic framework forms. Finally, we show that assigning unique cal-culated charges to crystallographically unique framework atoms makes an appreciable difference in simulatingpredicting N2and O2adsorption with common dispersion-repulsion parameterizations.-
dc.description.sponsorshipFWO, 12S3415N-
dc.language.isoen-
dc.publisherELSEVIER-
dc.rights© 2018 Elsevier Inc. All rights reserved-
dc.subject.otherZeoalite; Partial charge; Molecular mechanics; DFT; T-atom substitution; Acid catalysis-
dc.titlePredicting Partial Atomic Charges in Siliceous Zeolites-
dc.typeJournal Contribution-
dc.identifier.epage196-
dc.identifier.spage184-
dc.identifier.volume277-
local.bibliographicCitation.jcatA1-
local.publisher.placeRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS-
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local.type.refereedRefereed-
local.type.specifiedArticle-
dc.source.typeArticle-
dc.identifier.doi10.1016/j.micromeso.2018.10.028-
dc.identifier.isiWOS:000457662500024-
local.provider.typeWeb of Science-
item.fulltextWith Fulltext-
item.accessRightsOpen Access-
item.validationecoom 2020-
item.contributorWolffis, Jarod J.-
item.contributorVANPOUCKE, Danny E.P.-
item.contributorSharma, Amit-
item.contributorLawler, Keith V.-
item.contributorForster, Paul M.-
item.fullcitationWolffis, Jarod J.; VANPOUCKE, Danny E.P.; Sharma, Amit; Lawler, Keith V. & Forster, Paul M. (2019) Predicting Partial Atomic Charges in Siliceous Zeolites. In: MICROPOROUS AND MESOPOROUS MATERIALS, 277, p. 184-196.-
crisitem.journal.issn1387-1811-
crisitem.journal.eissn1873-3093-
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