Entropy-energy decomposition from nonequilibrium work trajectories

The Journal of Chemical Physics
Jeremiah NummelaIoan Andricioaei

Abstract

We derive expressions for the equilibrium entropy and energy changes in the context of the Jarzynski equality relating nonequilibrium work to equilibrium free energy. The derivation is based on a stochastic path integral technique that reweights paths at different temperatures. Stochastic dynamics generated by either a Langevin equation or a Metropolis Monte Carlo scheme are treated. The approach enables the entropy-energy decomposition from trajectories evolving at a single-temperature and does not require simulations or measurements at two or more temperatures. Both finite difference and analytical formulae are derived. Testing is performed on a prototypical model system and the method is compared with existing thermodynamic integration and thermodynamic perturbation approaches for entropy-energy decomposition. The new formulae are also put in the context of more general, dynamics-independent expressions that derive from either a fluctuation theorem or the Feynman-Kac theorem.

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Citations

Mar 29, 2013·The Journal of Chemical Physics·Daun Jeong, Ioan Andricioaei
Dec 3, 2008·The Journal of Chemical Physics·Maria Mills, Ioan Andricioaei
Oct 10, 2009·The Journal of Chemical Physics·David D L Minh, John D Chodera
Mar 26, 2008·The Journal of Chemical Physics·James MacFadyenIoan Andricioaei
Sep 9, 2018·The Journal of Chemical Physics·Gianmarc Grazioli, Ioan Andricioaei
Jun 4, 2008·Physical Review Letters·David D L Minh, Artur B Adib
Jan 22, 2010·The Journal of Physical Chemistry. B·Jeff Wereszczynski, Ioan Andricioaei
May 28, 2010·The Journal of Physical Chemistry. B·Matthew A WyczalkowskiRohit V Pappu
Jul 6, 2010·The Journal of Physical Chemistry. B·Paolo NicoliniRiccardo Chelli

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Methods Mentioned

BETA
protein folding
fluorescence resonance
FRET

Software Mentioned

TI
JE

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