A unified approach to computation of solid and liquid free energy to revisit the solid-fluid equilibrium of Lennard-Jones chains

The Journal of Chemical Physics
Bart Vorselaars

Abstract

Liquid free energies are computed by integration along a path from a reference system of known free energy, using a strong localization potential. A particular choice of localization pathway is introduced, convenient for use in molecular dynamics codes, and which achieves accurate results without the need to include the identity-swap or relocation Monte Carlo moves used in previous studies. Moreover, an adaptive timestep is introduced to attain the reference system. Furthermore, a center-of-mass correction that is different from previous studies and phase-independent is incorporated. The resulting scheme allows computation of both solid and liquid free energies with only minor differences in simulation protocol. This is used to re-visit solid-liquid equilibrium in a system of short semi-flexible Lennard-Jones chain molecules. The computed melting curve is demonstrated to be consistent with direct co-existence simulations and computed hysteresis loops, provided that an entropic term arising from unsampled solid states is included.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Feb 1, 1994·Physical Review. B, Condensed Matter·J R MorrisC T Chan
Dec 24, 1990·Physical Review Letters·M Watanabe, W P Reinhardt
Feb 3, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Ronen Zangi, Stuart A Rice
Feb 8, 2006·The Journal of Chemical Physics·Wolfgang LechnerPhillip L Geissler
Apr 8, 2006·The Journal of Chemical Physics·Xian-Ming Bai, Mo Li
Jul 28, 2007·The Journal of Physical Chemistry. B·Michael D TykaAnthony R Clarke
Sep 18, 2007·The Journal of Chemical Physics·Ethan A Mastny, Juan J de Pablo
Oct 10, 2009·The Journal of Chemical Physics·Peng Yi, Gregory C Rutledge
Dec 23, 2009·The Journal of Chemical Physics·T Schilling, F Schmid
Apr 15, 2010·The Journal of Chemical Physics·G Navascués, E Velasco
Oct 5, 2010·The Journal of Chemical Physics·Alauddin Ahmed, Richard J Sadus
Jul 28, 2011·Physical Chemistry Chemical Physics : PCCP·Dmitri Rozmanov, Peter G Kusalik
Aug 1, 1988·Journal of the American Chemical Society·J HermansA Anderson
Dec 28, 2012·The Journal of Physical Chemistry. B·Victor OvchinnikovMartin Karplus
Jul 26, 2013·The Journal of Chemical Physics·J L AragonesC Vega

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