Now showing items 11-20 of 47
Predicting the Formation Pathways and Morphologies of Oxygenated Carbonaceous Nanoparticle Precursors in Premixed Flames
(2017)
Organic nanoparticles are an inevitable by-product of combustion phenomena that have deleterious health and environmental effects. They are carcinogenic because they damage biological cells due to their small size and their ...
All-Electron Ground-State and Time-Dependent Density Functional Theory: Fast Algorithms and Better Approximations
(2019)
Density functional theory (DFT), in its ground-state as well as time-dependent variant, have enjoyed incredible success in predicting a range of physical, chemical and materials properties. Although a formally exact theory, ...
Study of Defects in Aluminium using Large Scale Electronic Structure Calculations.
(2014)
Defects in materials play an important role in determining their behavior. Defects, such as vacancies, dislocations, surfaces, dopants, interstitials, though present in small concentrations of the order of few parts per ...
Computational Discovery of Salt Hydrates for Thermal Energy Storage
(2022)
Thermal energy storage (TES) has the potential to improve the efficiency of many applications, but has not been widely deployed. The viability of a TES system depends upon the performance and stability of its underlying ...
The Influence of Microstructure on the Deformation and Failure of Ultrafine-Grained Aluminum.
(2014)
Ultrafine-grained (UFG) aluminum produced by equal channel angular pressing (ECAP) is considerably stronger than its coarse grained counterpart, while maintaining significant ductility. There have been a number of prior ...
Interfacial Tuning of Multifunctional Composites and Bio-Inspired Materials with Atomic Layer Deposition
(2021)
Surface and interfacial modification processes have the potential to address several of the performance limitations in the fields of structural materials, energy conversion, and energy storage, among others. Hence, there ...
Thermoelectric Transport in Disordered Materials
(2022)
Material disorder comes in two forms, dynamic energetic disorder and static energetic disorder, both of which can greatly influence charge and thermoelectric (TE) transport properties by altering the energy dependences of ...
Microscale Phase Transformation in Shape Memory Alloy Actuators
(2017)
Shape memory alloys (SMAs) are a class of metallic alloys with the ability to recover large mechanical deformations with little residual strain, and the ability to revert to a previously defined shape or size when deformed ...
Microstructural Response of Magnesium Alloys: 3D Crystal Plasticity and Experimental Validation
(2017)
Lightweight materials such as Aluminum are prevalent in aerospace and automotive vehicles, but the use of lighter Magnesium alloys will significantly increase fuel efficiency and cut emissions. Magnesium alloys present a ...
Computational Studies of Vitrimers, Semicrystalline Polymers and Metals: Deformation, Actuation and Fabrication
(2023)
Molecular dynamics (MD) provides valuable insights into the structure, dynamics, and properties of materials, especially when experimental data is scarce or difficult to obtain. In this thesis, we use MD simulations to ...