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Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/1863
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dc.contributor.authorMondal, Anirban
dc.contributor.authorBalasubramanian, Sundaram
dc.date.accessioned2016-10-17T10:53:58Z-
dc.date.available2016-10-17T10:53:58Z-
dc.date.issued2015
dc.identifier.citationJournal of Physical Chemistry Ben_US
dc.identifier.citation119en_US
dc.identifier.citation34en_US
dc.identifier.citationMondal, A.; Balasubramanian, S., A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions. Journal of Physical Chemistry B 2015, 119 (34), 11041-11051.en_US
dc.identifier.issn1520-6106
dc.identifier.urihttps://libjncir.jncasr.ac.in/xmlui/10572/1863-
dc.descriptionRestricted accessen_US
dc.description.abstractA refined set of potential parameters for I-alkyl-3-methylimidazolium based room temperature ionic liquids with anions such as acetate, dicyanamide, and thiocyanate has been obtained. Site charges of ions were derived through the density-derived electrostatic and charge partitioning (DDEC/c3) method utilizing periodic density functional theory calculations of these liquids. Intermolecular structure and dynamics, in particular, the collective quantities predicted by the refined force field, match experimental results quantitatively.en_US
dc.description.urihttp://dx.doi.org/10.1021/acs.jpcb.5b02272en_US
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights?American Chemical Society, 2015en_US
dc.subjectPhysical Chemistryen_US
dc.subjectMolecular-Dynamics Simulationsen_US
dc.subjectElastic Neutron-Scatteringen_US
dc.subjectForce-Fielden_US
dc.subjectTransport-Propertiesen_US
dc.subjectPhysical-Propertiesen_US
dc.subjectIntermolecular Dynamicsen_US
dc.subjectNonperiodic Materialsen_US
dc.subjectPoly(Ethylene Oxide)en_US
dc.subjectMolten-Saltsen_US
dc.subjectCo2 Captureen_US
dc.titleA Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anionsen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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