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dc.contributor.authorGulati, Sadhya
dc.contributor.authorTabassum, Zainab
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorIype, Eldhose
dc.date.accessioned2021-01-10T12:32:41Z
dc.date.available2021-01-10T12:32:41Z
dc.date.issued2020
dc.date.submitted2019-10-03
dc.identifier.citationGulati, S., Tabassum, Z., Schwingenschlogl, U., & Iype, E. (2020). Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O). Materials Today: Proceedings, 28, 1013–1017. doi:10.1016/j.matpr.2019.12.341
dc.identifier.issn2214-7853
dc.identifier.doi10.1016/j.matpr.2019.12.341
dc.identifier.urihttp://hdl.handle.net/10754/666854
dc.description.abstractDehydration of salt hydrates, being an endothermic process, helps in the storage of solar energy which can then be regenerated for future use by simply hydrating the salts. During dehydration, the crystal structure changes significantly. In order to study these changes as well as to study the performance of dehydration, a number of molecular dynamic simulations is carried out for two salt hydrates (MgSO4 and ZnSO4 hepta hydrates). All simulations were performed using LAMMPS package with universal force field. Dehydration is performed at varying temperatures and pressures. The variation in the kinetics of dehydration between ZnSO4 and MgSO4 is analysed by computing the rate of water molecules leaving the crystal.
dc.description.sponsorshipThe simulations were performed at the super computing facility (Shaheen) at King Abdullah University of Science and Technology. The authors are grateful for the grant: Shaheen Cray XC40 Supercomputer project k1310.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S2214785319343718
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Materials Today: Proceedings. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Materials Today: Proceedings, [28, , (2020)] DOI: 10.1016/j.matpr.2019.12.341 . © 2020. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleMolecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O)
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMaterials Today: Proceedings
dc.rights.embargodate2022-06-30
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Chemical Engineering, BITS Pilani, Dubai Campus, United Arab Emirates.
dc.identifier.volume28
dc.identifier.pages1013-1017
kaust.personSchwingenschlögl, Udo
kaust.grant.numberShaheen Cray XC40 project k1310.
dc.date.accepted2019-10-26
kaust.acknowledged.supportUnitsuper computing facility (Shaheen)


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