4 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…
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…