Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

James C. Reid; Stephen R. Williams; Debra J. Searles

doi:10.1071/CH09458

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Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

James C. Reid ^A ^C , Stephen R. Williams ^B and Debra J. Searles ^A

+ Author Affiliations

- Author Affiliations

^A Queensland Micro- and Nanotechnology Centre, School of Biomolecular and Physical Sciences, Griffith University, Brisbane, Qld 4111, Australia.

^B Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.

^C Corresponding author. Email: james.reid@griffith.edu.au

Australian Journal of Chemistry 63(3) 357-362 https://doi.org/10.1071/CH09458
Submitted: 31 August 2009 Accepted: 9 December 2009 Published: 26 March 2010

Abstract

Measuring free energy differences between states is of fundamental importance to understanding and predicting the behaviour of thermodynamic systems. The Jarzynski equality provides a method for measuring free energy differences using non-equilibrium work paths and represents a major advance of modern thermodynamics. Recent work has extended the theory by using work paths in both directions between the states to improve the accuracy of the free energy measurement. It has also been shown that the Jarzynski equality can be adapted to measure the free energy of quasi-equilibrium systems such as glasses. Here we combine these advances to accurately measure the free energy difference between a glassy state and equilibrium using bi-directional methods. For this system however, the result is not as accurate as that achieved using the work evaluated in a single direction.

References

Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

Abstract

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