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Indexed by:期刊论文

Date of Publication:2008-09-01

Journal:MOLECULAR SIMULATION

Included Journals:SCIE、EI、Scopus

Volume:34

Issue:10-15

Page Number:961-965

ISSN No.:0892-7022

Key Words:thermal decomposition; molecular dynamics; RDX; density functional theory

Abstract:Thermal decomposition behaviour of cyclotrimethylenetrinitramine crystal (with a density of 1.81g/cm3 and at a temperature of 3000K) was simulated using density functional molecular dynamics up to 33ps. During the entire simulation time, the major products are N2, H2O and CO2; and their populations generally increase with time. In the initial stage of decomposition, we observed formation of NO2 groups carrying about one positive charge, which might play some roles in the further decomposition process. The energy transformation during the thermal decomposition process is also discussed.