Accession Number : ADA292107

Title :   Molecular Dynamics Simulation of Liquid Nitromethane Shocked to 143 Kbar.

Descriptive Note : Technical rept.

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Seminario, Jorge M. ; Concha, Monica C. ; Politzer, Peter

PDF Url : ADA292107

Report Date : 20 MAR 1994

Pagination or Media Count : 10

Abstract : A molecular dynamics simulation, using a force field established by density functional calculations, has been used to investigate structural and vibrational frequency shifts that accompany a compression from 1 bar, 300 K to 143 kbar, 600 K. Under the latter conditions, most pairs of nitromethane molecules are found to be linked by two hydrogen bonds, instead of the one that is observed at 1 bar, 300 K. The computed shifts in the CN and NO2 stretching frequencies are in good agreement with experimental results. jg

Descriptors :   *SIMULATION, *DYNAMICS, *LIQUIDS, *MOLECULAR PROPERTIES, *NITROMETHANE, VIBRATION, HYDROGEN BONDS, COMPUTATIONS, SHIFTING, HIGH DENSITY, MOLECULAR STRUCTURE, ENERGETIC PROPERTIES, FREQUENCY SHIFT, DETONATION WAVES.

Subject Categories : Organic Chemistry
      Explosions
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE