Identifier
etd-08212015-003958
Degree
Doctor of Philosophy (PhD)
Department
Chemistry
Document Type
Dissertation
Abstract
Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.
Date
2015
Document Availability at the Time of Submission
Release the entire work immediately for access worldwide.
Recommended Citation
Borill, Brandon L., "A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)" (2015). LSU Doctoral Dissertations. 1228.
https://repository.lsu.edu/gradschool_dissertations/1228
Committee Chair
Hall, Randall
DOI
10.31390/gradschool_dissertations.1228