Formulas for one-dimensional local properties for molecular-dynamics simulations of shock waves

Technical Report · Thu Jan 08 00:00:00 EST 1981

DOI:https://doi.org/10.2172/5885711· OSTI ID:5885711

Hardy, R J

Formulas are derived for the mass, momentum, and energy densities, the xx component of the pressure tensor P/sup xx/, and the x component of the heat flux Q/sup x/. The formulas relate these local properties to the masses, positions, and velocities of the constituent particles making up the system and are in a usable form for molecular-dynamics simulations without approximation. The formulas for P/sup xx/ and Q/sup x/ avoid the infinite series found in the formulas of Irving and Kirkwood.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5885711
• Report Number(s): UCRL-52972; ON: DE82000906
• Country of Publication: United States
• Language: English

Related Subjects

42 ENGINEERING
SHOCK WAVES
ONE-DIMENSIONAL CALCULATIONS
SOLIDS
DENSITY
EQUATIONS OF MOTION
HEAT TRANSFER
MASS
MOMENTUM TRANSFER
SIMULATION
VELOCITY
DIFFERENTIAL EQUATIONS
ENERGY TRANSFER
EQUATIONS
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
420400* - Engineering- Heat Transfer & Fluid Flow