The Fourier path integral formalism was implemented in the grand canonical ensemble and applied to a two-dimensional Lennard-Jones fluid, which is used to model a quantum monolayer. The method was employed to obtain the variation in the density of the monolayer as a function of chemical activity at
Monte Carlo simulation of supercritical solutions in the grand canonical ensemble
β Scribed by V.M. Shah; H.D. Cochran; P.R. Bienkowski
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 406 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0896-8446
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## Abstract An extended system Hamiltonian is proposed to perform molecular dynamics (MD) simulation in the grand canonical ensemble. The Hamiltonian is similar to the one proposed by Lynch and Pettitt (Lynch and Pettitt, J Chem Phys 1997, 107, 8594), which consists of the kinetic and potential ene