Estimation of the chemical potential of chain molecules by simulation
- 15 April 1992
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (8), 6157-6162
- https://doi.org/10.1063/1.462658
Abstract
A novel method is presented for the calculation of the chemical potential of molecules with articulated structure by molecular simulation. The method, based on a biased sampling of phase space, is applied here to systems of linear alkanes represented by methylene pseudoatoms connected by rigid bonds at fixed angles. The results of our biased‐sampling scheme are compared to those of other available methods (when they can provide results) for calculation of the chemical potential of dense systems.Keywords
This publication has 12 references indexed in Scilit:
- Simulation of polyethylene above and below the melting pointThe Journal of Chemical Physics, 1992
- Determination of the chemical potentials of polymeric systems from Monte Carlo simulationsPhysical Review Letters, 1991
- A method for the direct calculation of chemical potentials for dense chain systemsMolecular Physics, 1990
- Molecular thermodynamics for fluids at low and high densities. Part I: Pure fluids containing small or large moleculesAIChE Journal, 1986
- Scanning method as an unbiased simulation technique and its application to the study of self-attracting random walksPhysical Review A, 1985
- Chemical potential by gradual insertion of a particle in Monte Carlo simulationPhysical Review A, 1985
- Non-destructive molecular-dynamics simulation of the chemical potential of a fluidMolecular Physics, 1982
- The chemical potential from computer simulationMolecular Physics, 1981
- Configurational statistics of vinyl polymer chainsJournal of the American Chemical Society, 1974
- Some Topics in the Theory of FluidsThe Journal of Chemical Physics, 1963