5 papers
A Theoretical Framework for the Coupling of Macroscale-Nanoscale Mechanochemical Phenomena in Condensed Matter
Brenden W Hamilton
The field of covalent mechanochemistry has transitioned from fundamental science to engineering applications, yet it lacks a robust theoretical framework for predicting reaction ki…
Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-Learning
Patrick G. Sahrmann, Benjamin T. Nebgen, Kipton Barros +1
Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freed…
Stoichiometry Dependent Properties of Cerium Hydride: An Active Learning Developed Interatomic Potential Study
Brenden W. Hamilton, Travis E. Jones, Timothy C. Germann +1
Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric co…
Mott vs Kondo: Influence of Various Density Functional Based Methods on the Ce Isostructural Phase Transition Mechanism
Brenden W. Hamilton, Alexander R. Muñoz, Travis E. Jones +1
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Genera…
Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites
Ethan Holbrook, Matthew P. Kroonblawd, Brenden W. Hamilton +2
Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation…