Electronic excitations and chemistry in Nitromethane and HMX

Conference · Tue Jun 19 00:00:00 EDT 2001

OSTI ID:15005492

Reed, E J; Manaa, M R; Joannopoulos, J D; Fried, L E

The nature of electronic excitations in crystalline solid nitromethane under conditions of shock loading and static compression are examined. Density functional theory calculations are used to determine the crystal bandgap under hydrostatic stress, uniaxial strain, and shear strain. Bandgap lowering under uniaxial strain due to molecular defects and vacancies is considered. In all cases, the bandgap is not lowered enough to produce a significant population of excited states in the crystal. Preliminary simulations on the formation of detonation product molecules from HMX are discussed.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 15005492
• Report Number(s): UCRL-JC-144302; TRN: US200322%%340
• Resource Relation: Conference: 12th Advanced Photon Source - Topical Conference, Atlanta, GA (US), 06/24/2001--06/29/2001; Other Information: PBD: 19 Jun 2001
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
CHEMICAL EXPLOSIVES
COMPRESSION
DEFECTS
EXCITED STATES
HYDROSTATICS
NITROMETHANE
SHEAR
STRAINS
VACANCIES
ELECTRONIC STRUCTURE
EXCITATION