Determination of the solid-fluid coexistence of the n - 6 Lennard-Jones system from free energy calculations

The Journal of Chemical Physics
J M G SousaM A Barroso

Abstract

The solid-fluid coexistence properties of the n - 6 Lennard-Jones system, n from 7 to 12, are reported. The procedure relies on determining Helmholtz free energy curves as a function of volume for each phase independently, from several NVT simulations, and then connecting it to points of known absolute free energy. For n = 12 this requires connecting the simulated points to states of very low densities on the liquid phase, and to a harmonic crystal for the solid phase, which involves many extra simulations for each temperature. For the reference points of the remaining systems, however, the free energy at a given density and temperature can be calculated relative to the n = 12 system. The method presented here involves a generalization of the multiple histogram method to combine simulations performed with different potentials, provided they visit overlapping regions of the phase space, and allows for a precise calculation of relative free energies. The densities, free energies, average potential energies, pressure, and chemical potential at coexistence are presented for up to T∗ = 5.0 and new estimations of the triple points are given for the n - 6 Lennard-Jones system.

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Citations

Dec 24, 2015·The Journal of Chemical Physics·D M Heyes, A C Brańka
Oct 3, 2015·The Journal of Chemical Physics·Atul S Bharadwaj, Yashwant Singh
Jun 4, 2013·The Journal of Physical Chemistry. B·E M Apfelbaum, V S Vorob'ev
Dec 10, 2017·The Journal of Chemical Physics·Ali MirzaeiniaSeyed Majid Hashemianzadeh
Aug 31, 2020·International Journal of Thermophysics·Simon Stephan, Ulrich K Deiters
Aug 6, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sergey A Khrapak
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sergey Khrapak
May 20, 2021·Physical Review. E·S A Khrapak, A G Khrapak
Oct 15, 2019·Journal of Chemical Information and Modeling·Simon StephanHans Hasse

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