2003
DOI: 10.1103/physrevlett.91.098301
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Abstract: We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short time scales (<3 ps). These products are consistent with those found experimentally at longer times. For lower velociti… Show more

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Cited by 526 publications
(492 citation statements)
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“…32,33 Typically these sets began as non-transferable ReaxFF descriptions constituting independent development branches, but many have later been merged, through extensive refitting, with the combustion (C/B/N/H/O) 34 or aqueous branches (Ni/C/H/O). [35][36][37] It is worth mentioning that the popular ReaxFF high-energy material description 4,5,[38][39][40][41][42][43][44] is older than the combustion branch, but was recently merged-without an obvious loss in accuracy-with this branch. 39,45 Notable developments on the aqueous branch include water-liquid and proton/anion transfer extensions to a range of transition metals and metal oxides (Fe/Ni/Cu/Zn/Al/Ti/ Ca/Si), 7,15,19,35,46-52 along with C/H/O/N/S/P developments aimed at biomolecules and their interactions with inorganic interfaces.…”
Section: Current Reaxff Methodologymentioning
confidence: 99%
See 1 more Smart Citation
“…32,33 Typically these sets began as non-transferable ReaxFF descriptions constituting independent development branches, but many have later been merged, through extensive refitting, with the combustion (C/B/N/H/O) 34 or aqueous branches (Ni/C/H/O). [35][36][37] It is worth mentioning that the popular ReaxFF high-energy material description 4,5,[38][39][40][41][42][43][44] is older than the combustion branch, but was recently merged-without an obvious loss in accuracy-with this branch. 39,45 Notable developments on the aqueous branch include water-liquid and proton/anion transfer extensions to a range of transition metals and metal oxides (Fe/Ni/Cu/Zn/Al/Ti/ Ca/Si), 7,15,19,35,46-52 along with C/H/O/N/S/P developments aimed at biomolecules and their interactions with inorganic interfaces.…”
Section: Current Reaxff Methodologymentioning
confidence: 99%
“…The current functional form of the ReaxFF potential, best described in the Chenoweth et al 2 4,5 to study RDX initiation.…”
Section: Development Of the Reaxff Methods History Of Reaxff Developmentmentioning
confidence: 99%
“…This is because similar ReaxFF reactive force fields for other materials have been validated to predict accurately both the reactivity of bonds and mechanical properties of condensed phases. 16,[22][23][24][25][26][27][28][29][30][31] The studies of anisotropic sensitivity of PETN and HMX, 16,24 thermal decomposition of HMX (cyclotetramethylene tetranitramine), TATB (triamino-trinitrobenzene), and RDX, [25][26][27] shock dynamics of RDX and PBX (plastic bonded explosives), [28][29][30][31] and so forth using ReaxFF-RMD lead to the results in accordance with available experimental data, making it practical to describe chemical reactions occurring under various conditions during the large scale dynamical processes involving millions of atoms with currently available computational facilities.…”
Section: Introductionmentioning
confidence: 99%
“…31 In particular, we model the mechanical integrity of CTF--1 membranes against applied hydraulic RO pressure using the approach recently employed by Cohen--Tanugi et al 32 MD simulations were used to estimate the intrinsic mechanical properties of CTF membranes including fracture stress, Young's modulus, and Poisson's ratio, whereas continuum fracture mechanics was used to determine the stress experienced by the CTF--1 membrane as a function of substrate pore radius at a macroscopic scale. In the MD simulations, we used reactive force fields (ReaxFF) with parameters from two different sets (i.e., Budzien et al and Strachan et al) 33,34 to describe the chemical bonding of the CTF--1 framework. See SI for more details.…”
mentioning
confidence: 99%