The nonequilibrium molecular dynamics

Conference · Sun Mar 01 04:00:00 EST 1992

OSTI ID:5551940

Hoover, W G

MOLECULAR DYNAMICS has been generalized in order to simulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation, intense heat conduction, strong shockwaves simulation, and far-from-equilibrium phase transformations. Continuing advances in technique and in the modeling of interatomic forces, coupled with qualitative improvements in computer hardware, are enabling such simulations to approximate real-world microscale and nanoscale experiments.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5551940
• Report Number(s): UCRL-JC-110189; CONF-920318--1; ON: DE92011760
• Country of Publication: United States
• Language: English

Related Subjects

664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
COLLISIONS
COMPUTERIZED SIMULATION
CONSTRAINTS
DIFFERENTIAL EQUATIONS
EQUATIONS
EQUATIONS OF MOTION
HAMILTONIANS
INTERATOMIC FORCES
MATHEMATICAL OPERATORS
MECHANICS
MOLECULE COLLISIONS
PARALLEL PROCESSING
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
PROGRAMMING
QUANTUM OPERATORS
SIMULATION
STATISTICAL MECHANICS
THERMODYNAMIC PROPERTIES