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.
Results
Showing 1 to 20 of 33 for “"atomic interactions"”.
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Molecular recognition from atomic interactions: insights into drug discovery
… small molecules that target protein-protein interactions. However, success depends on improving our understanding of the recognition of small molecules by interfaces in order to develop better methods for maximising their affinity and selectivity, whilst trying to confer an appropriate …
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A multiscale study of atomic interactions in the electrochemical double layer applied to electrocatalysis
… integrated study of chemical and electrostatic interactions in the electrochemical double layer, and their significance for accurate prediction of reaction kinetics in electrocatalysis. First, a kinetic model of the oxygen reduction reaction (ORR) on platinum, in connexion with first-principles …
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Atomistic simulations of octacyclopentyl polyhedral oligomeric silsesquioxane polyethylene nanocomposites
… nanoscopic filler particles, the detailed atomic arrangement and atomic interactions become significant in determining the composite properties. Nanoscopic fillers such as carbon nanotubes, polyhedral oligomeric silsesquioxane (POSS), and layered silicates have already been successfully …
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The rheology and dynamic properties of biopolymers in a colloidal suspension
… properties and the mechanism of biopolymer-water interactions. To date, there is still no consensus on the measurement of the solid-like behaviour or yield stress that is an important physical property to suspending particles in viscoelastic fluids. An understanding of the mechanism of hydrogen …
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Quasi-One-Dimensional Ultracold Fermi Gases
… condensed matter phenomena. The advantage of atomic physics experiments is that they provide an easily tunable system. This experiment uses the lowest two ground state hyperfine levels of fermionic lithium. Having two different states creates a pseudo-spin-1/2 system and allows us to emulate …
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Numerical Simulation of Nanoscale Flow: A Molecular Dynamics Study of Drag
… despite the uncertainties involved in both the atomic interactions of the molecular dynamics simulation and the appropriate boundary conditions in the Navier-Stokes solution.
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Novel potentials for the simulation of polyethylene and other polymeric systems
… problems, such as those encountered in the atomic interactions within materials. Since computer modeling of atomic systems does not predate computers, it is still in its childhood, requiring further investigations. In order to further the development of computer modeling and a general …
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Equilibrium molecular dynamics study of heat conduction in octane
… Understanding heat conduction in liquids at the atomic level would allow better design of liquids with specific heat transfer properties. However, heat transfer in molecular chain liquids is a complex interplay between heat transfer within a molecule and between molecules. This thesis studies the …
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Nanomechnics of crystalline materials : experiments and computations
… relations to fundamental descriptions of atomic interactions, the deformation response can be related to global mechanical properties such as yield strength, as well as to local phenomena such as dislocation nucleation. The concurrent design and implementation of experiments including …
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The cold atom toolbox in momentum space
… and pseudodisorder-induced localization, and atomic interactions across eight works described in this thesis. More interesting are the not-so-well-known effects that arise in the interplay among these three components of topology, disorder, and interactions, and we have made headway towards …
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First and Second-Principles Atomistic Modelling of Ge-Sb-Te Phase-Change Memory Materials
… that exploit these proper- ties. The relevant atomic interactions required to run computer simulations and to obtain structural models are governed by the laws of quantum me- chanics. These interactions can be calculated from first-principles using approaches such as density-functional theory. …
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Molecular Statics Simulation in Aluminum
… by using the Molecular Statics Technique with atomic interactions described in terms of the Embedded Atom Method. It was found that aluminum is a ductile material in which the cracks generate dislocations, blunting the cracks. The blunting and the dislocation shielding reduce the local stress …
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Tunneling Dynamics of a Bose-Einstein Condensate
… m} optical tunnel barrier, a smooth atomic waveguide, and a Larmor clock to measure the tunneling time. Delta-kick cooling is used to achieve the extremely low temperatures required for the tunneling time experiments. A 2.4x reduction in the atomic velocity spread is demonstrated, …
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A first principles study of defects in titanium: interaction of twin boundaries with dislocations and oxygen interstitials
… twinning rely on understanding of the underlying atomic scale mechanisms which are best captured through computer simulations. While recent first-principles methods predict dislocation core structures and boundary geometries and energies, modeling a dislocation near a boundary requires new …
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Mathematical Analysis of Compressive/Tensile Molecular and Nuclear Structures
… are discussed at different levels (molecular, atomic, and nuclear). First, the tetrahedral geometry of single, double, or triple carbon-carbon bonds gives an unsatisfying demonstration of bond lengths, compared to experimental trends. To correct this, Platonic solids and Archimedean solids were …
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A multiscale framework for structure of confined water and electrolytes
… theories fail to accurately describe such atomic level variations in the properties of nanoconfined fluids. Moreover, accurate modeling of molecular-level details of water is still a long-standing challenge for liquid state theories. In this work, we present an empirical potential based …
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Fitting Interatomic Potentials to Reproduce Phase Transitions
… researchers still rely on models for atomic interactions to simulate a large number of atoms. These so called “interatomic potentials” take a variety of forms ranging from the simple Lennard-Jones potential to machine learning potentials. They are usually fitted for specific structures …
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DISCOVERY OF HIGH ENTROPY CERAMICS WITH LOW THERMAL CONDUCTIVITY THROUGH MACHINE LEARNING
… challenging due to the complex nature of their atomic interactions. This project explores the use of machine learning (ML) techniques to discover new compositions of HEC materials with low κ. To achieve this, a dataset combining experimental κ values of 166 HECs and conventional ceramics at …
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Application of [Lambda] to the fourth perturbation theory in calculating the equation of state of rare gas solids and fcc metals
… calculated the thermodynamic properties of monatomic fcc crystals from the high temperature limit of the Helmholtz free energy. This equation of state included the static and vibrational energy components. The latter contribution was calculated to order A4 of perturbation theory, for a range of …
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Generative Machine Learning Models for RNA Structure Prediction and Design
… Our folding model, named Klotho, captures local atomic interactions and structural features using SO(3)-equivariant message passing layers with a point cloud data representation. Ablation studies confirm that Klotho’s model performance scales with higher dimensionality and improves with enriching …
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