2019
DOI: 10.1021/acs.jpcc.8b11324
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Reactive Molecular Dynamics Simulations to Investigate the Shock Response of Liquid Nitromethane

Abstract: We use molecular dynamics (MD) simulations with the ReaxFF reactive force field to investigate the thermomechanical, chemical, and spectroscopic response of nitromethane (NM) to shock loading. We simulate shocks using the Hugoniostat technique and use four different parametrizations of ReaxFF to assess the sensitivity of the results with respect to the force field. The predicted shock states, for both the unreacted and reacted materials, are in good agreement with experiments, and two of the force fields captu… Show more

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Cited by 40 publications
(23 citation statements)
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“…Moreover, ReaxFF is significantly less costly than DFTB or neural network potentials . Noteworthy applications of ReaxFF include the study of combustion and fuels chemistry, heterogeneous catalysis, nanotechnology, enzymatic reactions, high-energy materials, and aqueous phase chemistry, among others.…”
mentioning
confidence: 99%
“…Moreover, ReaxFF is significantly less costly than DFTB or neural network potentials . Noteworthy applications of ReaxFF include the study of combustion and fuels chemistry, heterogeneous catalysis, nanotechnology, enzymatic reactions, high-energy materials, and aqueous phase chemistry, among others.…”
mentioning
confidence: 99%
“…Studied materials include an impressive array of high explosives. 15,[21][22][23][24][25][26] While successful, it is reasonable to assume that classical models will have a more restricted range of applicability than DFT given the coarse-grained electronic degrees of freedom. 13 .…”
Section: Introductionmentioning
confidence: 99%
“…16 Theoretically, there have been plenty of studies on the physical and chemical processes of NM, which focus on the early physical events and reaction chemistry under thermal or shock loading. 5,[17][18][19][20][21] For example, Kabadi and Rice studied the VER in liquid NM aer exciting CH 3 stretching vibrations by nonequilibrium molecular dynamics (NEMD) based on classical force eld. 17 The results show the multistage VER processes at different rates agree qualitatively with the earlier measurement by Dlott's group.…”
Section: Introductionmentioning
confidence: 99%
“…14 Similarly, Islam and Strachan have simulated the time-resolved spectroscopic response aer shock loading in liquid NM using the reactive molecular dynamics and correlated the spectral features with its reaction mechanisms compared with laser-driven shock experiments. 21 However, due to the limitations of the research methods used in these studies, there is still a lack of deep insight in the physical mechanisms of theses VER processes. On the one hand, the statistical methods are inapplicable to small molecule NM because of its relatively sparse density of vibrational states, 2,18 on the other hand, the cubic or quartic anharmonic force constants of NM can not be obtained easily for analysis of multi-phonon interactions.…”
Section: Introductionmentioning
confidence: 99%