9 citations · 9 across the 5 of their papers we have counts for
5 papers
Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE
Giuseppe Colella, Allan D. Mackie, James P. Larentzos +2
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal…
Multi-Fidelity Predictive Model for Shock Response of Energetic Materials Using Conditional U-Net
Brian H. Lee, Chunyu Li, Aidan Pantoya +3
Mapping microstructure to properties is central to materials science. Perhaps most famously, the Hall-Petch relationship relates average grain size to strength. More challenging ha…
On resolving meso-scale calculations of pore-collapse-generated hotspots in energetic crystals for consistency with atomistic models
Chukwudubem Okafor, Jacob Herrin, Catalin R. Picu +4
Meso-scale calculations of pore collapse and hotspot formation in energetic crystals provide closure models to macro-scale hydrocodes for predicting the shock sensitivity of energe…
Graph neural network coarse-grain force field for the molecular crystal RDX
Brian H. Lee, James P. Larentzos, John K. Brennan +1
Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism,…
Energy localization and excess fluctuations from long-range interactions in equilibrium molecular dynamics
Ralph V. Chamberlin, Vladimiro Mujica, Sergei Izvyekov +1
Molecular Dynamics (MD) simulations of standard systems of interacting particles ("atoms") give excellent agreement with the equipartition theorem for the average energy, but we fi…