A New Version of the Insertion Particle Method for Determining the Chemical Potential by Monte Carlo Simulation
- 1 February 1991
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 5 (6) , 391-403
- https://doi.org/10.1080/08927029108022424
Abstract
A new version of the test particle method for determining the chemical potential by Monte Carlo simulations is proposed. The method, applicable to any fluid at any density, combines the Widom's test particle insertion method with the ideas of the scaled particle theory, gradual insertion method and multistage sampling. Its applicability is exemplified by evaluating the chemical potential of the hard sphere fluid at a very high density in semi-grand-canonical and grand-canonical ensembles. A theory estimating the efficiency (i.e. statistical errors) of the method is proposed and the results are compared with the Widom's and gradual insertion methods, and the analytic results.Keywords
This publication has 14 references indexed in Scilit:
- Efficient molecular simulation of chemical potentialsThe Journal of Chemical Physics, 1989
- The Role of Computer Simulation in Studying Fluid Phase EquilibriaMolecular Simulation, 1989
- New Monte Carlo method for the self-avoiding walkJournal of Statistical Physics, 1985
- Chemical potential by gradual insertion of a particle in Monte Carlo simulationPhysical Review A, 1985
- The chemical potential in dense fluids and fluid mixtures via computer simulationMolecular Physics, 1982
- The chemical potential from computer simulationMolecular Physics, 1981
- On a novel Monte Carlo scheme for simulating water and aqueous solutionsChemical Physics Letters, 1978
- Grand canonical ensemble Monte Carlo for a Lennard-Jones fluidMolecular Physics, 1975
- Some Topics in the Theory of FluidsThe Journal of Chemical Physics, 1963
- Statistical Mechanics of Rigid SpheresThe Journal of Chemical Physics, 1959