Simulations of vibrational relaxation in dense molecular fluids

Conference · Mon Jul 01 00:00:00 EDT 1985

DOI:https://doi.org/10.1063/1.450295· OSTI ID:5464911

Holian, B L

In the understanding of high-temperatre and -pressure chemistry in explosives, first step is the study of the transfer of energy from translational degrees of freedom into internal vibrations of the molecules. We present new methods using nonequilibrium molecular dynamics (NEMD) for measuring vibrational relaxation in a diatomic fluid, where we expect a classical treatment of many-body collisions to be relevant because of the high densities (2 to 3 times compressed compared to the normal fluid) and high temperatures (2000 to 4000 K) involved behind detonation waves. NEMD techniques are discussed, including their limitations, and qualitative results presented.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5464911
• Report Number(s): LA-UR-85-2583; CONF-850764-5; ON: DE85015748
• Resource Relation: Journal Volume: 84; Journal Issue: 6; Conference: International School of Physics on molecular dynamics simulation of statistical mechanical systems, Varenna, Lake Como, Italy, 23 Jul 1985; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
EXPLOSIVES
ENERGY TRANSFER
CHEMICAL REACTIONS
MANY-BODY PROBLEM
SHOCK WAVES
VERY HIGH TEMPERATURE
VIBRATIONAL STATES
ENERGY LEVELS
EXCITED STATES
657006* - Theoretical Physics- Statistical Physics & Thermodynamics- (-1987)
450100 - Military Technology
Weaponry
& National Defense- Chemical Explosions & Explosives