Reactive potentials for advanced atomistic simulations
This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …
potentials. In particular, we compare two widely used reactive potentials with variable …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …
exploring, develo** and optimizing material properties. Methods based on the principles …
New developments in the physical chemistry of shock compression
DD Dlott - Annual review of physical chemistry, 2011 - annualreviews.org
This review discusses new developments in shock compression science with a focus on
molecular media. Some basic features of shock and detonation waves, nonlinear excitations …
molecular media. Some basic features of shock and detonation waves, nonlinear excitations …
Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I
Simulations of the initial oxidation process of a SiC surface exposed to O2 and H2O
molecules was studied with ReaxFF, an atomically detailed reactive molecular dynamics …
molecules was studied with ReaxFF, an atomically detailed reactive molecular dynamics …
Dynamics of confined reactive water in smectite clay–zeolite composites
The dynamics of water confined to mesoporous regions in minerals such as swelling clays
and zeolites is fundamental to a wide range of resource management issues impacting …
and zeolites is fundamental to a wide range of resource management issues impacting …
High explosive ignition through chemically activated nanoscale shear bands
MP Kroonblawd, LE Fried - Physical Review Letters, 2020 - APS
Shock initiation and detonation of high explosives is considered to be controlled through hot
spots, which are local regions of elevated temperature that accelerate chemical reactions …
spots, which are local regions of elevated temperature that accelerate chemical reactions …
Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering
F Jiao, Y **ong, H Li, C Zhang - CrystEngComm, 2018 - pubs.rsc.org
Low sensitivity and highly energetic materials (LSHEMs), with both high energy and
sufficient safety, are highly desired in practical applications. With respect to energy and …
sufficient safety, are highly desired in practical applications. With respect to energy and …
Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of …
P Politzer, JS Murray - Journal of molecular modeling, 2015 - Springer
We discuss three molecular/crystalline properties that we believe to be among the factors
that influence the impact/shock sensitivities of energetic materials (ie, their vulnerabilities to …
that influence the impact/shock sensitivities of energetic materials (ie, their vulnerabilities to …
Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study
We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the
initial reactions and subsequent decomposition in the high-energy-density material α-HMX …
initial reactions and subsequent decomposition in the high-energy-density material α-HMX …
Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics− force biased Monte Carlo simulations
Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid
molecular dynamics− Monte Carlo simulations using a recently developed ReaxFF reactive …
molecular dynamics− Monte Carlo simulations using a recently developed ReaxFF reactive …