Matches in SemOpenAlex for { <https://semopenalex.org/work/W2366453721> ?p ?o ?g. }
Showing items 1 to 67 of
67
with 100 items per page.
- W2366453721 abstract "The structures of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) and its complexes with the pyrolysis products (NO2,OH,OH-) of ammonium perchlorate (AP) were optimized at the B3LYP/6-31g(d) level of density functional theory (DFT). We obtained bond dissociation energies for N—NO2 in β-HMX and its complexes. We found that the geometrical configurations of HMX in the complexes with NO2 and OH were similar to the β-HMX structure but that the intrinsic symmetry decreases. The configurations of the OH -complexes are different and the original Ci symmetry is lost. Results further indicate that NO2 can easily capture a H from methylene on the HMX ring,which changes the initial pyrolysis channel of HMX. The influence of OH is negligible. The N—NO2 bond dissociation energies of OH-complexes decrease by about 200 kJ.mol-1 in comparison with that of β-HMX,which indicates that OH-can clearly promote the initial pyrolysis of β-HMX. The existence of NO2 and OH-can decrease the decomposition temperature of HMX greatly." @default.
- W2366453721 created "2016-06-24" @default.
- W2366453721 creator A5089663537 @default.
- W2366453721 date "2010-01-01" @default.
- W2366453721 modified "2023-09-25" @default.
- W2366453721 title "Effects of NO_2,OH and OH~- on the Initial Pyrolysis of β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine" @default.
- W2366453721 hasPublicationYear "2010" @default.
- W2366453721 type Work @default.
- W2366453721 sameAs 2366453721 @default.
- W2366453721 citedByCount "0" @default.
- W2366453721 crossrefType "journal-article" @default.
- W2366453721 hasAuthorship W2366453721A5089663537 @default.
- W2366453721 hasConcept C102931765 @default.
- W2366453721 hasConcept C124681953 @default.
- W2366453721 hasConcept C147597530 @default.
- W2366453721 hasConcept C147789679 @default.
- W2366453721 hasConcept C152365726 @default.
- W2366453721 hasConcept C155647269 @default.
- W2366453721 hasConcept C160434732 @default.
- W2366453721 hasConcept C178790620 @default.
- W2366453721 hasConcept C185592680 @default.
- W2366453721 hasConcept C192562407 @default.
- W2366453721 hasConcept C2776704483 @default.
- W2366453721 hasConcept C2777454769 @default.
- W2366453721 hasConcept C36759035 @default.
- W2366453721 hasConcept C62396407 @default.
- W2366453721 hasConceptScore W2366453721C102931765 @default.
- W2366453721 hasConceptScore W2366453721C124681953 @default.
- W2366453721 hasConceptScore W2366453721C147597530 @default.
- W2366453721 hasConceptScore W2366453721C147789679 @default.
- W2366453721 hasConceptScore W2366453721C152365726 @default.
- W2366453721 hasConceptScore W2366453721C155647269 @default.
- W2366453721 hasConceptScore W2366453721C160434732 @default.
- W2366453721 hasConceptScore W2366453721C178790620 @default.
- W2366453721 hasConceptScore W2366453721C185592680 @default.
- W2366453721 hasConceptScore W2366453721C192562407 @default.
- W2366453721 hasConceptScore W2366453721C2776704483 @default.
- W2366453721 hasConceptScore W2366453721C2777454769 @default.
- W2366453721 hasConceptScore W2366453721C36759035 @default.
- W2366453721 hasConceptScore W2366453721C62396407 @default.
- W2366453721 hasLocation W23664537211 @default.
- W2366453721 hasOpenAccess W2366453721 @default.
- W2366453721 hasPrimaryLocation W23664537211 @default.
- W2366453721 hasRelatedWork W122391492 @default.
- W2366453721 hasRelatedWork W1934681980 @default.
- W2366453721 hasRelatedWork W1967458129 @default.
- W2366453721 hasRelatedWork W2006252858 @default.
- W2366453721 hasRelatedWork W2011179656 @default.
- W2366453721 hasRelatedWork W2021682096 @default.
- W2366453721 hasRelatedWork W2045165699 @default.
- W2366453721 hasRelatedWork W2065969045 @default.
- W2366453721 hasRelatedWork W2068205400 @default.
- W2366453721 hasRelatedWork W2072460669 @default.
- W2366453721 hasRelatedWork W2353365136 @default.
- W2366453721 hasRelatedWork W2514774872 @default.
- W2366453721 hasRelatedWork W2762162590 @default.
- W2366453721 hasRelatedWork W2897413831 @default.
- W2366453721 hasRelatedWork W2963317562 @default.
- W2366453721 hasRelatedWork W2982167930 @default.
- W2366453721 hasRelatedWork W3119838748 @default.
- W2366453721 hasRelatedWork W3141751741 @default.
- W2366453721 hasRelatedWork W3151724441 @default.
- W2366453721 hasRelatedWork W3165438383 @default.
- W2366453721 isParatext "false" @default.
- W2366453721 isRetracted "false" @default.
- W2366453721 magId "2366453721" @default.
- W2366453721 workType "article" @default.