{Recent|Current} grain scale simulations of HMX and TATB have shown that predictions for hot spot formation in {high|higher} explosives are {particularly|especially|specifically} sensitive to {accurate|correct|precise} determinations {of the|from the|in the|on the|with the|of your} pressure-dependent melt curve {and the|and also the|as well as the|along with the|plus the} shear viscosity {of the|from the|in the|on the|with the|of your} liquid phase. These physics terms are poorly constrained beyond ambient {pressure|stress} for the explosive RDX. We adopt an all-atom modeling {approach|method|strategy} {using|utilizing|making use of|employing|working with|applying} molecular dynamics (MD) simulations to predict the melt curve of RDX {near|close to} to detonation {conditions|circumstances|situations} (30 GPa) and {determine|figure out|decide|establish|ascertain|identify} the shear viscosity {of the|from the|in the|on the|with the|of your} liquid as a function of temperature and {pressure|stress} above the melt curve. Phase-coexistence simulations {were|had been|have been} {used|utilized|employed|utilised|applied|made use of} to {determine|figure out|decide|establish|ascertain|identify} the melt curve, {which is|that is|which can be} predicted to {vary|differ} by {almost|nearly|virtually|practically|just about|pretty much} 1100 K {as the|because the} {pressure|stress} increases from 0 GPa to 30 GPa. Equilibrium MD simulations {and the|and also the|as well as the|along with the|plus the} Green-Kubo formalism {were|had been|have been} {used|utilized|employed|utilised|applied|made use of} to {obtain|acquire|get|receive} the pressure-temperature dependent shear viscosity. The shear viscosity of RDX is predicted {to be|to become} of {similar|comparable|equivalent|related} magnitude {to the|towards the|for the} viscosity of TATB at low GPa-range pressures, and {to be|to become} roughly an order of magnitude {lower|reduce|reduced|decrease} than the viscosity of HMX. The temperature dependence {of the|from the|in the|on the|with the|of your} shear viscosity is Arrhenius at a {given|offered|provided} {pressure|stress}, {and the|and also the|as well as the|along with the|plus the} exponential pre-factor and activation term exhibit a {strong|powerful|robust|sturdy}, {yet|however|but} {complicated|complex|difficult}, {pressure|stress} dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is {developed|created} that simultaneously captures a wide {range of|selection of|array of} MD predictions {while|whilst|although|even though|when|though} taking an analytic {form|type|kind} that extrapolates smoothly beyond the fitted regime. The relative strength {of the|from the|in the|on the|with the|of your} {pressure|stress} and temperature dependencies {of these|of those} two physics terms is {found|discovered|identified|located} {to be|to become} of {similar|comparable|equivalent|related} magnitude for RDX, HMX, and TATB, which motivates incorporating these {results|outcomes|final results|benefits} in future RDX grain scale modeling. 2378-02-1 site 7-Bromo-2-naphthoic acid Price PMID:23789847
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