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Computational investigation of complex molecular fluids

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dc.contributor.advisor Balasubramanian, S.
dc.contributor.author Mondal, Anirban
dc.date.accessioned 2020-07-21T14:49:53Z
dc.date.available 2020-07-21T14:49:53Z
dc.date.issued 2013
dc.identifier.citation Mondal, Anirban. 2013, Computational investigation of complex molecular fluids, MS thesis, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/handle/10572/2944
dc.description Open access en_US
dc.description.abstract Complex molecular fluids find enormous applications in chemistry. The organization of molecules into self-assembled structures in certain contexts, leads to the emergence of many novel properties which are absent or unthinkable at the single molecule level. Complexity is thus tied to emergent behavior from the association of the individuals. This thesis describes how complexity is a feature of organic solutions used in heavy metal extraction in the nuclear processing industry. The thesis also contains simulation results of room temperature ionic liquids, a class of salts which have low melting points and exhibit interesting organized structures. The thesis provides a robust framework to derive atomic partial charges for the ions in ionic liquids using ab initio approaches. The final chapter describes how subtle hydrogen bonding interactions between the cation and the anion in an ionic liquid modulates the low frequency vibrational spectrum. en_US
dc.language.iso English en_US
dc.publisher Jawaharlal Nehru Centre for Advanced Scientific Research en_US
dc.rights © 2013 JNCASR en_US
dc.subject Molecular fluids en_US
dc.title Computational investigation of complex molecular fluids en_US
dc.type Thesis en_US
dc.type.qualificationlevel Master en_US
dc.type.qualificationname MS en_US
dc.publisher.department Chemistry and Physics of Materials Unit (CPMU) en_US
dc.embargo 31-12-2021 en_US


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