Open AccessFirst-principles study of thermal decomposition of liquid nitromethane and its compressive effect
Author(s) -
Jingcheng Xu,
Jijun Zhao
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.4144
Subject(s) - nitromethane , thermal decomposition , decomposition , materials science , thermodynamics , thermal , density functional theory , chemical physics , chemistry , computational chemistry , organic chemistry , physics
Based on the framework of density functional theorywe employed the first-principles molecular dynamics to simulate the thermal decomposition of liquid nitromethane and obtained the time-evolution for the population of decomposition productions. We discussed the three possible reactions at the initial stage of thermal decomposition: intramolecule proton transfer reacton, intermolecule proton transfer reaction, and C—N bond rupture. We also studied the dynamic behavior of thermal decomposition of liquid nitromethane under different density pressure conditions. We found that the thermal decomposition of liquid nitromethane sensitively depends on the liquid density of pressure. A possible explanation was given.