Alternative Hamiltonian for molecular dynamics simulations in the grand canonical ensemble

Journal Article · Sat Jan 07 23:00:00 EST 1995 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.469159· OSTI ID:7061296

Lo, C; Palmer, B ^[1]

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1. Analytic Sciences and Engineering Department, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)

An alternative to the Hamiltonian of Cagin and Pettitt for performing molecular dynamics simulations in the grand canonical ensemble is presented and used as the basis for a new algorithm. The algorithm is tested on the ideal gas and the truncated and shifted Lennard-Jones fluid. Simulations are used to calculate the vapor--liquid coexistence points for the Lennard-Jones system and are found to be in agreement with previous calculations using Gibbs ensemble calculations and with the Nicolas equation of state. Simulations are also performed on the Lennard-Jones solid.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 7061296
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:2; 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
DYNAMICS
FLUID FLOW
FLUIDS
GASES
HAMILTONIANS
IDEAL FLOW
LENNARD-JONES POTENTIAL
LIQUIDS
MATHEMATICAL LOGIC
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
POTENTIALS
QUANTUM OPERATORS
SIMULATION
SOLIDS
VAPORS
WETTABILITY