Materials Science and Engineering Commons^™

Computational Materials Characterization, Discovery, And Design With High Performance Computing, Qunfei Zhou, Xiaotao Liu, Tyler Maxwell, Thomas John Balk, Matthew J. Beck

Commonwealth Computational Summit

No abstract provided.

Investigation Of Photo-Responsive Titania Surfaces, Evan Hyden, Matthew J. Beck

Commonwealth Computational Summit

Titania (TiO₂) is an oxide commonly used for photocatalysis. This proclivity to form free radicals when exposed to light has also prompted interest in applying porous TiO₂ as a reactive/responsive membrane. Surfaces of both main polymorphs of TiO₂ (especially rutile {110} and anatase {101}) have been shown to be stable and photo-active.

Polyacrylic acid (PAA) is a molecule of interest as changes in pH can cause the molecule to contract or expand, due to changes in the charge distribution relating to the carboxyl group. Due to TiO₂’s ability to generate photocarriers, we hypothesize that …

Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and resources required. Other methods, such as molecular dynamics, allow the simplification of calculations by defining energy terms to describe multiple atom interactions without compromising accuracy significantly. A group of these energy terms is called a force field, and each force field has its own descriptions and parameters. The objective of this project was to develop a …

Verifying The Implementation Of An Anisotropic Grain Boundary Energy Model In Idaho National Lab’S Marmot, John-Michael H. Bradley, Evan D. Hansen, Jarin C. French, Yongfeng Zhang (Mentor)

Idaho Conference on Undergraduate Research

This work aims to verify the correct implementation of an anisotropic grain boundary (GB) energy model for face-centered cubic (FCC) and fluorite materials in Idaho National Laboratory’s phase field fuel performance code MARMOT. The model was recently implemented in MARMOT with the purpose of enabling higher fidelity simulations of UO₂ nuclear fuels. As part of verification, tests were performed to measure the energy dependence on misorientation of high symmetry GBs in an FCC metal (Cu). The energies of the [100], [110], and [111] twist boundaries result as predicted, as do the energies of the [111] symmetric tilt boundaries. However, …