Molecular dynamics implementation of the Gibbs ensemble calculation
Journal Article
·
· Journal of Chemical Physics; (United States)
- Analytic Sciences Department, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
A molecular dynamics version of the Gibbs ensemble calculation is proposed. This calculation is based on an extended Hamiltonian formalism that treats the temperature, volume, and the coupling of a single particle to the rest of the system as continuous dynamical degrees of freedom with their own equations of motion. Calculations on the truncated and shifted Lennard-Jones fluid are presented and compared to the Gibbs ensemble Monte Carlo results of Smit. Quantitative agreement is found between the molecular dynamics and Monte Carlo calculations.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 6880473
- Journal Information:
- Journal of Chemical Physics; (United States), Vol. 101:12; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:6880473
Related Subjects
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
FLUIDS
SIMULATION
ALGORITHMS
COMPARATIVE EVALUATIONS
COUPLING
DYNAMICS
EQUATIONS OF MOTION
LENNARD-JONES POTENTIAL
MOLECULES
MONTE CARLO METHOD
TEMPERATURE DISTRIBUTION
VOLUME
CALCULATION METHODS
DIFFERENTIAL EQUATIONS
EQUATIONS
EVALUATION
MATHEMATICAL LOGIC
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIALS
665000* - Physics of Condensed Matter- (1992-)
661300 - Other Aspects of Physical Science- (1992-)
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
FLUIDS
SIMULATION
ALGORITHMS
COMPARATIVE EVALUATIONS
COUPLING
DYNAMICS
EQUATIONS OF MOTION
LENNARD-JONES POTENTIAL
MOLECULES
MONTE CARLO METHOD
TEMPERATURE DISTRIBUTION
VOLUME
CALCULATION METHODS
DIFFERENTIAL EQUATIONS
EQUATIONS
EVALUATION
MATHEMATICAL LOGIC
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIALS
665000* - Physics of Condensed Matter- (1992-)
661300 - Other Aspects of Physical Science- (1992-)