Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 25 for “"Water Clusters"”.
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A molecular dynamics study of the stability of small prenucleation water clusters
… internal energy distribution of prenucleation water embryos have been studied by the molecular dynamic's method. Water clusters containing either five or twenty molecules were chosen to represent prenucleation embryos of small or intermediate size. A central force potential model of water which …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… correction (FLOSIC) method to study neutral water complexes and interaction of ions with water clusters. The strongly constrained and appropriately normed (SCAN) density functional approximation (DFA) has been found to give the correct energy ordering of low-lying isomers of water hexamers, …
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High-resolution infrared spectroscopy of large molecules and water clusters using quantum cascade lasers
… information about molecules and molecular clusters. This dissertation presents several high-resolution spectroscopic studies of large molecules and water clusters which have been obtained using a quantum cascade laser (QCL) based infrared spectrometer coupled to a supersonic expansion …
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Investigation and characterization of the Direct Analysis in Real Time helium metastable beam open-air ion source: Mechanism of ionization, fluid dynamic visualization, and applications
… reaction between the analyte and protonated water clusters. The limited to no sample preparation with the "soft" ionization provide very quick identification of intact organic ions in or on various types of matrices. When the DART is coupled to a high resolving power instrument, such as the …
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Conjugate gradient density matrix search: A linear scaling alternative to diagonalization
… chains containing up to 493 atoms and water clusters up to 900 atoms.
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Theory of nucleation of water properties of some clathrate like cluster structures
… of the agreement with experiment in the case of water vapor. A molecular model for the pre-nucleation water clusters is proposed with a view toward resolving some of these difficulties. As a first step, the Properties of a few specific cluster configurations have been examined. Clathrate-like …
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Molecular Dynamics Simulation Studies on Interfacial Dynamics of Proteins
Clusters of water molecules embedded in proteins or at the interface between globules mediate protein dynamics, allostery and charge transfer. Confined clusters of water molecules exhibit dynamics distinct from dynamics of water in the bulk or in the hydration layer around biomolecules. Here, we …
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Investigation of the NOx and PM emissions from a diesel engine operating on nanoemulsified fuels
… (PM) emissions. Emulsified fuel is a mixture of water and diesel fuel. Quantum Energy Technologies Corporation (QET) have developed nanoemulsified fuels that contain water clusters in the nanometer size range. The main benefits claimed for these fuels are reduced emissions of PM and NOx without …
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Understanding the role of local condensed phase environments in pyrolytic and catalytic biomass conversion
… upgrading. Through explicit modeling of local water clusters around the reaction centers, it is shown that increasing the acidity of the zeolite supports can alter the local acidity of the water clusters. This in turn is shown to not just open up proton coupled electron transfer (PCET) pathways …
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A Multifaceted Phenomenon of Hydrophobic Effects: Insights Learned from Nucleation Algorithm Based Computer Simulation Approach
… under confined environment rather than in bulk water. This association is primarily driven by energy originating from the unique situation where small (i.e., two methane molecules) and large (i.e., boundary of the hydrophobic cavity) hydrophobic units come together. For the second subject, …
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Theoretical studies of water on substrates
… Metropolis Monte Carlo technique and applied to water clusters on a featureless Lennard-Jones substrate with average H<sub>2</sub>O substrate binding energy and short-range forces parameters comparable to the model iodine-exposed basal AgI substrate. At 2 65 °K, the values 1< n* < 2 and, J ~ …
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Study of Low Energy Electron-Impact Induced Ionization and Fragmentation of Uracil
… and will enable formation of small nucleobase-water clusters when water vapour is introduced into the source.
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Utilizing Electron Microscopy And Spectroscopy Methods To Understand Water Structure And Water Doping
<p>Water is the second most common element in the universe and the most studied material on earth. Most of the studies concerning water are from the fields of chemistry and biology. Hence, the structure of water molecules and short range order and interactions are well characterized and understood. …
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Synthesis and Coordination Studies of Novel Heteroaryl Tetrazoles
… a series of coordination polymers and discrete clusters, some of which were examined by X-ray crystallography. Diamagnetic materials were subjected to solid state fluorescence studies and exhibited (in all but one case) increased emission when compared to the free parent ligands. EPR …
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Development of an Apparatus for the Study of Electron Impact Fragmentation of Molecular Clusters
… this thesis was to generate a beam of molecular clusters and to look at fragmentation processes induced by low-energy electron impact. These processes are studies by time-of-flight detection of ionised and neutral metastable fragments. A beam of molecular clusters is generated using a pulsed …
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Protein and Water Modeling in Computer-Aided Drug Discovery
… this challenge, focusing on protein modeling and water interactions.</p> <p>In Chapter 1, I introduce the drug discovery process with a brief overview of its history, the purpose of FDA clinical trials, and the cost and time duration for bringing a drug to the market. I then introduce the workflow …
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Large scale quantum mechanical enzymology
… molecular orbitals for proteins and large water clusters, a characteristic reproduced in this dissertation. However, whilst others use this phenomenon to question the applicability of Kohn-Sham DFT to large systems, it is shown within this dissertation that the vanishing gap is, in fact, an …
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Exploring Siderophore-Mineral Interaction Using Force Microscopy and Computational Chemistry
… model in the quantum mechanical calculations and water clusters in the molecular mechanical model demonstrated that the presence of water energetically favors and enhances metal extraction, making this a real possibility in a natural system.
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Terahertz spectroscopy to explore the role of vibrational dynamics in systems with varying structural order and disorder
… formers. Degradation mechanisms catalysed by water clusters, the influence of the solvation shell in solution upon reconstitution, and crystallisation processes are important aspects to consider in this context, and this thesis investigates these points using terahertz time-domain spectroscopy …
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Quantum Crystallography of Hydronium Cations
<p>Cationic hydronium clusters of the form [HaOb]^c,(c>0), have been investigated. After investigating over 2000 crystal structures containing hydronium cations found in the Cambridge Structural Database. The hydronium cationic compounds that were most unusual, mischaracterized, or those of …
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