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dc.contributor.authorLi, Yiteng
dc.contributor.authorNair, Arun Kumar Narayanan
dc.contributor.authorKadoura, Ahmad Salim
dc.contributor.authorYang, Yafan
dc.contributor.authorSun, Shuyu
dc.date.accessioned2019-01-16T07:07:51Z
dc.date.available2019-01-16T07:07:51Z
dc.date.issued2019-01-04
dc.identifier.citationLi Y, Narayanan Nair AK, Kadoura A, Yang Y, Sun S (2019) Molecular Simulation Study of Montmorillonite in Contact with Water. Industrial & Engineering Chemistry Research. Available: http://dx.doi.org/10.1021/acs.iecr.8b05125.
dc.identifier.issn0888-5885
dc.identifier.issn1520-5045
dc.identifier.doi10.1021/acs.iecr.8b05125
dc.identifier.urihttp://hdl.handle.net/10754/630867
dc.description.abstractGrand canonical Monte Carlo and molecular dynamics simulations were applied to understand the molecular mechanism of ion and water transport in montmorillonite clays as a function of relative humidity (RH). The variation of basal spacings of montmorillonite as a function of RH predicted based on the swelling free energy profiles was consistent with X-ray data. The hydration of the montmorillonite shows the following well-known order: Mg2+ > Ca2+ > Sr2+ > Li+ > Na+ > K+. The relative contribution of water on external surfaces only becomes significant close to the saturation pressure. However, this behavior for K-montmorillonite starts to occur well below the saturation pressure due to the clay-swelling inhibition by potassium ions. The diffusion of water and ions generally increases with RH in all samples. However, for samples with weakly hydrated ions, the water mobility in thin films adsorbed on external basal surfaces of clay can be higher than that in the water-saturated mesopores. For a given RH, mobility of interlayer species is typically lower than that from the external surfaces. The results of the simulations were applied to interpret recent laboratory measurements of ion mobility with changing RH. We also assess the effect of layer charge distribution on such sorption and diffusion processes.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Y.L., A.K.N.N., and Y.Y. gratefully acknowledge computational facilities provided at KAUST.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.iecr.8b05125
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Industrial & Engineering Chemistry Research, copyright © American Chemical Society after peer review and technical editing by the publisher.
dc.titleMolecular Simulation Study of Montmorillonite in Contact with Water
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalIndustrial & Engineering Chemistry Research
dc.eprint.versionPost-print
kaust.personLi, Yiteng
kaust.personNair, Arun Kumar Narayanan
kaust.personKadoura, Ahmad Salim
kaust.personYang, Yafan
kaust.personSun, Shuyu
refterms.dateFOA2019-01-16T07:16:19Z
kaust.acknowledged.supportUnitcomputational facilities
dc.date.published-online2019-01-04
dc.date.published-print2019-01-23


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