Journal
PHYSICAL REVIEW E
Volume 79, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.79.011113
Keywords
fluctuations; free energy; Lennard-Jones potential; maximum likelihood estimation; nonequilibrium thermodynamics; phase space methods
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We derive a fluctuation theorem for generalized work distributions, related to bijective mappings of the phase spaces of two physical systems, and use it to derive a two-sided constraint maximum likelihood estimator of their free-energy difference which uses samples from the equilibrium configurations of both systems. As an application, we evaluate the chemical potential of a dense Lennard-Jones fluid and study the construction and performance of suitable maps.
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