The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality

The Journal of Chemical Physics
Stuart J DavieDebra J Searles

Abstract

Thermodynamic integration, free energy perturbation, and slow change techniques have long been utilised in the calculation of free energy differences between two states of a system that has undergone some transformation. With the introduction of the Jarzynski equality and the Crooks relation, new approaches are possible. This paper investigates an important phenomenon - systems undergoing a change in volume/density - and derives both the Jarzynski equality and Crooks relation of such systems using a statistical mechanical approach. These results apply to systems with arbitrary particle interactions and densities. The application of this approach to the expansion/compression of particles confined within a vessel with a piston and within a periodic system is considered.

References

Mar 1, 1985·Physical Review A: General Physics·W G Hoover
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Jul 23, 2004·The Journal of Chemical Physics·F Marty Ytreberg, Daniel M Zuckerman
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Feb 8, 2006·The Journal of Chemical Physics·Wolfgang LechnerPhillip L Geissler
Jul 21, 2006·The Journal of Physical Chemistry. B·Rhonald C Lua, Alexander Y Grosberg
Mar 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Gavin E Crooks, Christopher Jarzynski
Sep 18, 2007·The Journal of Chemical Physics·Ethan A Mastny, Juan J de Pablo
Jun 4, 2008·Physical Review Letters·Suriyanarayanan Vaikuntanathan, Christopher Jarzynski
Sep 21, 2010·The Journal of Chemical Physics·Denis J EvansStephen R Williams
Oct 26, 2010·The Journal of Chemical Physics·James C ReidDebra J Searles

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Citations

Dec 6, 2014·Physical Chemistry Chemical Physics : PCCP·Mirco Zerbetto, Diego Frezzato
Apr 9, 2013·Journal of Chemical Theory and Computation·Stuart J DavieDebra J Searles

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