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dc.contributor.advisorEast, Allan
dc.contributor.authorAravindakshan, Nikhil Poolakkal
dc.date.accessioned2019-06-21T18:49:35Z
dc.date.available2019-06-21T18:49:35Z
dc.date.issued2018-11
dc.identifier.urihttp://hdl.handle.net/10294/8830
dc.descriptionA Thesis Submitted to the Faculty of Graduate Studies and Research In Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy in Chemistry, University of Regina. xv, 157 p.en_US
dc.description.abstractThis thesis uses ab initio molecular dynamics simulations to address various transport phenomena observed in melts of pure salts and protic ionic liquids. Molten salts and protic ionic liquids have electrical conductivities that can be tuned via temperature (covalent metal halides) or mixing ratios (protic ionic liquids, mixtures of amines and carboxylic acids). They give maximum conductivity at a specific temperature (for each molten salt) or a specific mol% of acid (for each protic ionic liquid), the reasons for which were not known. I qualitatively reproduced the conductivity maxima and then studied the liquid structures from the simulations for the reasons behind the maxima. My studies showed Grotthuss-type conduction in pure HgBr2 melt (a covalent metal halide). The covalent metal halides are classified as either network or molecular, based on their liquid structures observed in the simulations. The conductivity maximum vs. temperature is explained as due to effects of a rising activation energy barrier for the Grotthuss hopping (network) or a drop in the possible hopping opportunities (molecular). Simulations of pyridine - acetic acid (Py-HAc), a protic ionic liquid, at various mixing ratios revealed the presence of large hydrogen-bonded ions, [Ac(HAc)n]- and [Py.H.Py]+, contributing to conductivity, along with ion-pairing effects of pyridinium ions with anions which reduces conductivity. The maximum conductivity at 83 mol% acid for this liquid is due to the improved stability of the acetate chains at higher lengths (relative to ion pairs). Molten zinc halides are a special class of covalent metal halides which are extremely viscous near their melting point. Three were simulated and attempts were ii made to reproduce their viscosity and electrical conductivity. The simulations are proven useful in explaining the extreme viscosity and low conductivity in these melts. The known viscosity values of molten ZnCl2 and ZnBr2 are reproduced using diffusion coefficients from the simulations and a reasonable prediction is made for the viscosity of molten ZnI2. The specific conductivity could only be reproduced using an appropriate scaling factor which arises from the inability of the forces used to account for the very strong binding forces in these extremely viscous liquids.en_US
dc.language.isoenen_US
dc.publisherFaculty of Graduate Studies and Research, University of Reginaen_US
dc.titleStructure and Transport Phenomena in Molten Salts and Protic Ionic Liquids: A Molecular Dynamics Studyen_US
dc.typeThesisen
dc.description.authorstatusStudenten
dc.description.peerreviewyesen
thesis.degree.nameDoctor of Philosophy (PhD)en_US
thesis.degree.levelDoctoralen
thesis.degree.disciplineChemistryen_US
thesis.degree.grantorUniversity of Reginaen
thesis.degree.departmentDepartment of Chemistry and Biochemistryen_US
dc.contributor.committeememberMihichuk, Lynn
dc.contributor.committeememberCheng, Stephen
dc.contributor.committeememberHuber, Garth
dc.contributor.externalexaminerMcDaniel, Jesse G.
dc.identifier.tcnumberTC-SRU-8830
dc.identifier.thesisurlhttps://ourspace.uregina.ca/bitstream/handle/10294/8830/Aravindakshan_Nikhil_PHD_CHEM_Spring2019.pdf


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