TY - JOUR
T1 - Improvement and validation of a detailed reaction mechanism for thermal decomposition of RDX in liquid phase
AU - Khichar, Mayank
AU - Patidar, Lalit
AU - Thynell, Stefan T.
N1 - Funding Information:
This material is based upon work was supported by, or in part by, the U.S. Army Research Laboratory and the U.S. Army Research Office under grant number W911NF-15-1-0202 .
Publisher Copyright:
© 2018 The Combustion Institute
PY - 2018/12
Y1 - 2018/12
N2 - The objective of this work is to validate an expanded version of a recently developed reaction mechanism describing liquid-phase decomposition of RDX. The validation involves a comparison of experimental results obtained from confined rapid thermolysis at various set temperatures. In the experiments, the decomposition occurs in the liquid phase, which results in evolution of species into the gas phase. The spectral transmittances of the gas-phase species are measured using FTIR spectroscopy, and these spectra are processed to obtain the temporal behavior of the evolved species using the HITRAN data base. A species conservation model was developed to simulate the confined rapid thermolysis experiments. The model incorporates the detailed liquid-phase reaction mechanism. The rate parameters in the reaction mechanism were optimized by comparing the experimental and computational results. With the optimized parameters, the computational model reproduces the experimentally observed trends with reasonable accuracy. Some of the deviations can be explained by experimental uncertainty. Based on the use of the computational model, initiation of decomposition occurs by HONO elimination. The subsequent decomposition occurs via the pathway starting with HONO addition and followed by ring opening. The detailed reaction mechanism containing 321 species and 500 elementary reactions was reduced to 53 species and 56 reactions using a sensitivity analysis.
AB - The objective of this work is to validate an expanded version of a recently developed reaction mechanism describing liquid-phase decomposition of RDX. The validation involves a comparison of experimental results obtained from confined rapid thermolysis at various set temperatures. In the experiments, the decomposition occurs in the liquid phase, which results in evolution of species into the gas phase. The spectral transmittances of the gas-phase species are measured using FTIR spectroscopy, and these spectra are processed to obtain the temporal behavior of the evolved species using the HITRAN data base. A species conservation model was developed to simulate the confined rapid thermolysis experiments. The model incorporates the detailed liquid-phase reaction mechanism. The rate parameters in the reaction mechanism were optimized by comparing the experimental and computational results. With the optimized parameters, the computational model reproduces the experimentally observed trends with reasonable accuracy. Some of the deviations can be explained by experimental uncertainty. Based on the use of the computational model, initiation of decomposition occurs by HONO elimination. The subsequent decomposition occurs via the pathway starting with HONO addition and followed by ring opening. The detailed reaction mechanism containing 321 species and 500 elementary reactions was reduced to 53 species and 56 reactions using a sensitivity analysis.
UR - http://www.scopus.com/inward/record.url?scp=85055253640&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85055253640&partnerID=8YFLogxK
U2 - 10.1016/j.combustflame.2018.10.005
DO - 10.1016/j.combustflame.2018.10.005
M3 - Article
AN - SCOPUS:85055253640
VL - 198
SP - 455
EP - 465
JO - Combustion and Flame
JF - Combustion and Flame
SN - 0010-2180
ER -