Direct Monte Carlo simulation of the chemical equilibrium composition of detonation products

Conference · Tue Sep 01 04:00:00 EDT 1992

OSTI ID:10178355

Shaw, M S

The equation of state of detonation products is a crucial part of any calculation of reacting explosives and their effects. A new Monte Carlo simulation method has been developed which allows for chemical equilibration as a natural part of a single simulation; this method is designated N{sub atoms}PT ensemble Monte Carlo since the number of atoms is held constant. The partition function for the collection of atoms is rewritten as a a sum over all molecular partition functions. The new method is applied to a variety of test cases relevant to detonation products, such as N{sub 2} + O{sub 2} {r_equilibrium} 2NO at 30 GPa and 3000 K. Work is in progress on combining the N{sub atoms}PT ensemble with the Gibbs ensemble for simulating a fluid- fluid phase segregation. 2 refs. (DLC)

• Research Organization: Los Alamos National Lab., NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 10178355
• Report Number(s): LA-UR--92-2793; CONF-930713--3; ON: DE92040372
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
450100
CHEMICAL COMPOSITION
CHEMICAL EXPLOSIONS AND EXPLOSIVES
CHEMICAL REACTION KINETICS
COMBUSTION, PYROLYSIS, AND HIGH-TEMPERATURE CHEMISTRY
DETONATIONS
EQUATIONS OF STATE
EQUILIBRIUM
MONTE CARLO METHOD
NITROGEN
OXYGEN
PARTITION FUNCTIONS
SEGREGATION
SIMULATION
TEMPERATURE RANGE 1000-4000 K
VERY HIGH PRESSURE