Thermal decomposition of condensed-phase nitromethane from molecular dynamics from reaxff reactive dynamics

Journal of Physical Chemistry B

Volumn 115, Issue 20, 2011, Pages 6534-6540

  Han, Si Ping ^a,b   Van Duin, Adri C T ^b   Goddard III, William A ^b   Strachan, Alejandro ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^c Purdue University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ISOMERIZATION; MOLECULAR DYNAMICS; NITROGEN OXIDES; PROTON TRANSFER; PYROLYSIS;

CONDENSED PHASE; CRYSTALLINE SAMPLES; ENERGETIC MATERIAL; HIGH TEMPERATURE; INTRAMOLECULAR PROTON TRANSFER; ISOMERIZATION REACTION; METHYL NITRATE; MOLECULAR DYNAMICS SIMULATIONS; NITROMETHANE; PICOSECONDS; REACTIVE FORCE FIELD; TIME-SCALES;

REACTION KINETICS;

EID: 79958134191     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1104054     Document Type: Article

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