Ab initio molecular dynamics studies of structural, dynamical and spectroscopic aspects of waterborne selenium and arsenic species

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dc.contributor.author Borah, Sangkha
dc.date.accessioned 2019-07-15T07:40:53Z
dc.date.available 2019-07-15T07:40:53Z
dc.date.issued 2018
dc.identifier.other ROLL NO.136121015
dc.identifier.uri http://gyan.iitg.ernet.in/handle/123456789/1235
dc.description Supervisor: Padma Kumar Padmanabhan en_US
dc.description.abstract Water contamination is a global issue in most parts of the world. The present thesis deals with the microscopic nature of interaction of two major water contaminants, namely selenium (Se) and arsenic (As), restricting largely to their relevant inorganic forms, owing to their higher solubility in water, employing ab initio molecular dynamics simulation. Various microscopic properties including molecular structure, hydrogen bonding, vibrational spectra, etc. are examined in detail. The thesis is organized as follows. A review of the state-of-the-art research activities on solvation studies of ab initio molecular dynamics, bio-geochemistry of selenium and arsenic species as well as the motivation for the present work is outlined in Chapter 1. Chapter 2 of the thesis summarizes the theoretical techniques employed in the work. Chapters 3 and 4 of the thesis present ab initio molecular dynamics studies on various inorganic Se – VI and Se – IV species in water. In chapters 5 and 6 inorganic As – III and As – V species are examined. Chapter 7 gives the conclusion of the thesis. en_US
dc.language.iso en en_US
dc.relation.ispartofseries TH-1814;
dc.subject PHYSICS en_US
dc.title Ab initio molecular dynamics studies of structural, dynamical and spectroscopic aspects of waterborne selenium and arsenic species en_US
dc.type Thesis en_US


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