Abstract
Abstract The expanded ensemble method, previously developed for free energy calculation [J. Chem. Phys., 96, 1776 (1992)] is applied to calculate chemical potentials. The expanded ensemble is composed as a sum of canonical ensembles with gradually inserting the (N, + 1):th particle. The probability distribution over the subsensembles is directly related to the ratio of the partition functions and, hence, to the free energy difference. The gradual insertion eliminates the difficulties arising in using the standard particle insertion method at high densities. The problem of an optimal choice of subsensembles is studied in detail. Since the chemical potential is defined as the Gibbs free energy per particle for macroscopic systems, the present method allows calculation of free energies in a convenient way. The method is applied to calculate chemical potentials and free energies for a Lennard-Jones system and for the flexible SPC water model. The results are compared with corresponding direct free energy calc...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
