Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
101 (1994), S. 10899-10907
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 1994 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468440
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