Bayesian Estimation of Grain Scale Elastic-Plastic Intrinsic Material Properties via Spherical Indentation Measurements and the Exploration of Design of Experiments Strategies
10 Jun 2021 | Contributor(s):: Castillo, Andrew R.
Advisors: Surya R. Kalidindi, Joseph Roshan, David L. McDowell, Hamid Garmestani, Shreyes N. MelkoteThis thesis is focused on establishing and demonstrating a statistical framework for the objective fusion of data acquired from multiscale experiments and multiscale models performed to understand...
Computational Modeling of Adsorption of Complex Molecules in Metal-Organic Frameworks
11 Jan 2021 | Contributor(s):: Agrawal, Mayank
Advisors: David Sholl, Sankar Nair, Krista Walton, Martin Maldovan, Seung Soon JangMetal-organic frameworks (MOFs) are nanoporous materials that have organic parts connected to metal nodes constructing a crystalline structures. MOFs are intrinsically flexible in nature, however, general practices...
High Quality Computational Screening of Metal-Organic Frameworks for Contaminant Removal
22 Aug 2016 | Contributor(s):: Nazarian, Dalar
Advisors: David S Sholl, Krista Walton, Ryan Lively, Angus Wilkinson, Ganesh PrabakaranHigh-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been performed for separation applications using selective adsorption. First, a MOF-specific benchmarking study of...
Atomistic Study of the Structure, Thermodynamics, and Morphological Evolution of Uranium-Zirconium Alloys
22 Aug 2016 | Contributor(s):: Moore, Alexander P.
Advisors: Chaitanya S Deo, Weston M Stacey, David L McDowell, Yan Wang, Hamid GarmestaniAn atomistic study of U-Zr alloys was conducted, a promising nuclear reactor metallic fuel. A semi-empirical modified embedded atom method (MEAM) potential was developed for application to the high temperature...