Temperature and density extrapolations in canonical ensemble Monte Carlo simulations

A. L. Ferreira; M. A. Barroso

doi:10.1103/physreve.61.1195

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Temperature and density extrapolations in canonical ensemble Monte Carlo simulations

A. L. Ferreira·M. A. Barroso

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Abstract

We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction potential and to compute the thermodynamic properties over a range of temperatures and densities. The calculation of the Helmholtz free energy relative to some thermodynamic reference state enables us to study phase coexistence properties. We test the method on the Lennard-Jones fluids for which many results are available.

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A. L. Ferreira, M. A. Barroso. 1999-06-14. Temperature and density extrapolations in canonical ensemble Monte Carlo simulations. https://doi.org/10.1103/physreve.61.1195

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