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Now showing items 1-9 of 9
Highly shocked polymer bonded explosives at a nonplanar interface: Hot-spot formation leading to detonation
(American Chemical Society, 2013)
We report reactive molecular dynamics simulations using the ReaxFF reactive force field to examine shock-induced hot-spot formation followed by detonation initiation in realistic (2.7 million atoms) models of polymer bonded ...
Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations
(American Chemical Society, 2015)
Gallium nitride (GaN) is a wide bandgap semiconductor with many important applications in optoelectronics, photonics, and both high power and high temperature operation devices. Understanding the surface deposition mechanisms ...
CCl Radicals As a Carbon Source for Diamond Thin Film Deposition
(American Chemical Society, 2014)
We use first-principles quantum mechanical calculations to study diamond thin film growth on the (100) surface using CCl radicals as the carbon source. Our results show that CCl inserts into the surface dimer C–C bonds ...
Hypervelocity impact Effect of molecules from Enceladus’ plume and Titan’s upper atmosphere on NASA’s Cassini spectrometer from reactive dynamics simulation
(American Physical Society, 2012)
The NASA/ESA Cassini probe of Saturn analyzed the molecular composition of plumes emanating from one of its moons, Enceladus, and the upper atmosphere of another, Titan. However, interpretation of this data is complicated ...
Large-scale molecular simulations of hypervelocity impact of materials
We describe the application of the ReaxFF reactive force field with short-range distance-dependent exponential inner wall corrections and the non-adiabatic electron Force Field (eFF) for studying the hypervelocity impact ...
Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials
(American Physical Society, 2011)
The fundamental processes in shock-induced instabilities of materials remain obscure, particularly for detonation of energetic materials. We simulated these processes at the atomic scale on a realistic model of a polymer-bonded ...
First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces
(National Academy of Sciences, 2018)
This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in ...
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments
(2010 Wiley Periodicals, Inc., 2011)
We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce ...
Predicted optimum composition for the glass-forming ability of bulk amorphous alloys: Application to Cu–Zr–Al
(American Chemical Society, 2012)
Metallic glasses have been established to have unique properties such as ductility, toughness, and soft magnetism with promising engineering applications. However, the glass-forming ability (GFA) has not been sufficient ...