Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale

Wood, Mitchell A.; Cherukara, Mathew J.; Kober, Edward M.; Strachan, Alejandro

doi:10.1021/acs.jpcc.5b05362

Title: Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale

Journal Article · Sat Jun 13 00:00:00 EDT 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b05362· OSTI ID:1235676

Wood, Mitchell A. ^[1]; Cherukara, Mathew J. ^[1]; Kober, Edward M. ^[2]; Strachan, Alejandro ^[3]

Purdue Univ., West Lafayette, IN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Purdue Univ., West Lafayette, IN (United States)

We use molecular dynamics simulations to describe the chemical reactions following shock-induced collapse of cylindrical pores in the high-energy density material RDX. For shocks with particle velocities of 2 km/s we find that the collapse of a 40 nm diameter pore leads to a deflagration wave. Molecular collisions during the collapse lead to ultrafast, multistep chemical reactions that occur under nonequilibrium conditions. WE found that exothermic products formed during these first few picoseconds prevent the nanoscale hotspot from quenching. Within 30 ps, a local deflagration wave develops. It propagates at 0.25 km/s and consists of an ultrathin reaction zone of only ~5 nm, thus involving large temperature and composition gradients. Contrary to the assumptions in current models, a static thermal hotspot matching the dynamical one in size and thermodynamic conditions fails to produce a deflagration wave indicating the importance of nonequilibrium loading in the criticality of nanoscale hot spots. These results provide insight into the initiation of reactive decomposition.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: N00014-11-1-0466; HDTRA1-10-1-0119; AC52-06NA25396

OSTI ID:: 1235676

Report Number(s):: LA-UR-14-27916

Journal Information:: Journal of Physical Chemistry. C, Vol. 119, Issue 38; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 102 works

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