Molecular Dynamics Simulation of Liquid Nitromethane Shocked to 143 Kbar.
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
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 20, 1994
- Accession Number
- ADA292107
Entities
People
- Jorge M. Seminario
- Monica C. Concha
- Peter Politzer
Organizations
- University of New Orleans