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Direct Monte Carlo Simulations of Chemical Equilibrium Composition of Molecular Fluid Mixtures Under Shock Conditions

Conference · · Shock Compression of Condensed Matter–1991
 [1]
  1. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
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A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N2 + O2 → 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species.
Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-36
OSTI ID:
5548007
Report Number(s):
LA-UR--91-1638; CONF-9107105--7; ON: DE91013075; ISBN: 978-0-444-89732-9
Conference Information:
Journal Name: Shock Compression of Condensed Matter–1991
Country of Publication:
United States
Language:
English

References (14)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE
450100 -- Military Technology
Weaponry
& National Defense-- Chemical Explosions & Explosives
ATOMIC MODELS
CHALCOGENIDES
COMPUTERIZED SIMULATION
DEGREES OF FREEDOM
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
EQUILIBRIUM
FUNCTIONS
IMPACT SHOCK
MATHEMATICAL MODELS
MECHANICS
MONTE CARLO METHOD
NITRIC OXIDE
NITROGEN
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
PARTITION FUNCTIONS
SIMULATION
STATISTICAL MECHANICS
THERMAL EQUILIBRIUM
VERY HIGH PRESSURE
VERY HIGH TEMPERATURE