Molecular dynamics implementation of the Gibbs ensemble calculation

Journal Article · Thu Dec 15 04:00:00 EST 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.468440· OSTI ID:6880473

Palmer, B J; Lo, C ^[1]

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1. 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), Journal Name: Journal of Chemical Physics; (United States) Vol. 101:12; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

661300 -- Other Aspects of Physical Science-- (1992-)
665000* -- Physics of Condensed Matter-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
CALCULATION METHODS
COMPARATIVE EVALUATIONS
COUPLING
DIFFERENTIAL EQUATIONS
DYNAMICS
EQUATIONS
EQUATIONS OF MOTION
EVALUATION
FLUIDS
LENNARD-JONES POTENTIAL
MATHEMATICAL LOGIC
MECHANICS
MOLECULES
MONTE CARLO METHOD
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIALS
SIMULATION
TEMPERATURE DISTRIBUTION
VOLUME