Browsing Division of Chemical Sciences by Advisor "Vasudevan, S"
Now showing items 1-15 of 15
-
Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions
(2018-08-11)Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, ... -
Aqueous and Non- aqueous dispersions of MoS2 Nanosheets
The focus of this thesis is an attempt to provide a molecular perspective of the interactions of solvent and ligand molecules with sonication assisted exfoliated MoS2 nanosheets in aqueous and non-aqueous dispersions. In ... -
Aqueous and Non-aqueous Dispersions of Graphene and Boron Nitride Nanosheets : NMR Measurements and Molecular Dynamics Simulations
Preface Ever since the discovery of graphene in 2004, there has been considerable interest in two dimensional (2D) nanomaterials due to their distinctive properties and the prospect of potential applications. A ... -
Aqueous Binary Mixtures: A Study Using NMR Measurements and ab initio Molecular Dynamics Simulations
Binary mixtures having a combination of hydrophobic and hydrophilic groups, such as waterdimethyl sulfoxide (DMSO), water-methanol, water-ethanol, water-tertiary butyl alcohol (TBA), water dioxane, and water-glycerol, ... -
Aqueous Dispersions of Graphene Oxide, Reduced Graphene Oxide and Functionalized Graphene Oxide
(2018-01-29)Graphene sheets, one atom thick, two dimensional layers of carbon atoms, have gained enormous importance over the past few years due to their unique attributes - high electronic, thermal conductivities and exceptional ... -
Ethylene Glycol in the Liquid State: Structure, Conformation and Dynamics - A Study Using Ab Initio Molecular Dynamics Simulations
Ethylene glycol (EG) is an important organic molecule with unique properties and a wide range of applications. The EG molecule shares a structural motif with many biomolecules and serves as a part of the training set for ... -
Functionalized Layered Double Hydroxides and Gold Nanorods
(2018-07-28)The reversible and topotactic insertion of guest species within layered host lattices, known as intercalation is a widely studied phenomena. The Layered Double Hydroxides (LDHs) or Anionic Alloys are important class of ... -
Functionalized Nanostructures : Iron Oxide Nanocrystals and Exfoliated Inorganic Nanosheets
(2018-05-01)This thesis consists of two parts. The first part deals with the magnetic properties of Fe3O4 nanocrystals and their possible application in water remediation. The second part is on the delamination of layered materials ... -
Intercalation Of Alkyl Surfactants In Layered Double Hydroxides : The Anchored Bilayer In Dispersions And The Condensed Phase
(2013-05-23)Bilayers formed by molecules that possess long alkyl hydrophobic tails are ubiquitous in the natural world manifesting both in biological systems as well as in chemistry. The lipid bilayer is an integral feature of cell ... -
Resonance Energy Transfer Using ZnO Nanocrystals And Magnetism In The Mixed Metal Layered Thiophosphates, Mn1-xFexPS3(0≤x≥1)
(2013-07-26)This thesis consists of two parts. The first part deals with the visible emission of ZnO Nanocrystals and its possible application in Resonance Energy Transfer (RET) studies. The second part of the thesis is on the magnetic ... -
A Simple Scalable Route for the Production of Magnetic Nanomaterials and their Application in Wastewater Remediation
Superparamagnetic Iron Oxide Nanoparticles (SPIONs) have found extensive applications in diverse fields that include biomedicine, water remediation, and drug delivery. These applications require the development of synthetic ... -
Structure, Organization And Phase Transitions In Anchored Alkyl Chain Bilayers In Layered Organic-Inorganic Hybrids
(2009-04-09)This thesis deals with the conformation and phase-transitions in anchored alkyl chain bilayer assemblies in organic-inorganic hybrids. The alkyl chain bilayers in organic-inorganic hybrids bear a striking resemblances to ... -
Substituted Alkylammonium Layered Lead Halide Perovskites: An Experimental and Computational Study
Organic-inorganic hybrid metal halide perovskites have emerged as a new class of semiconducting materials with potential applications in solar devices, catalyzed by the remarkable power conversion efficiency of over 21% ...