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Simulation of free energy without particle insertion in the NPT ensemble 

Authors: PETER BEREOLOS a;  JULIAN TALBOT a; KWANG-CHU CHAO a
Affiliation:   a School of Chemical Engineering, Purdue University, West Lafayette, USA
DOI: 10.1080/00268979609482562
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 89, Issue 6 December 1996 , pages 1621 - 1631
Formats available: PDF (English)
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Abstract

A temperature perturbation method for a direct Monte Carlo simulation of the residual free energy is extended to the isothermal—isobaric ensemble. Unlike many other free energy or phase equilibrium methods, particle insertion is avoided. At the same time, the usual Boltzmann sampling is maintained. The results show excellent agreement with equations of state and thermodynamic integration for fluids of hard dumbbells and linear chains of tangent hard spheres. The results cover states at which insertion techniques fail.
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