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Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach

Christopher Jarzynski

Abstract

In has recently been shown that the Helmholtz free-energy difference between two equilibrium configurations of a system may be obtained from an ensemble of finite-time (nonequilibrium) measurements of the work performed in switching an external parameter of the system. Here this result is established, as an identity, within the master equation formalism. Examples are discussed and numerical illustrations provided.

Advanced Thermodynamics and Statistical MechanicsSpectroscopy and Quantum Chemical StudiesQuantum many-body systemsNon-equilibrium thermodynamicsFormalism (music)Master equationHelmholtz free energyPhysicsStatistical physicsWork (physics)Helmholtz equationClassical mechanicsThermodynamics

Funding

  • National Science Foundation
Citations
1,347
FWCI
3.70
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References
28
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93%
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References
Statistical Mechanics of Fluid Mixtures
The Journal of Chemical Physics · 1935 · 3,432 citations
<i>Introduction to Modern Statistical Mechanics</i>
Physics Today · 1988 · 1,974 citations
Canonical dynamics: Equilibrium phase-space distributions
Physical review. A, General physics · 1985 · 22,861 citations
A unified formulation of the constant temperature molecular dynamics methods
The Journal of Chemical Physics · 1984 · 18,423 citations
Equation of State Calculations by Fast Computing Machines
The Journal of Chemical Physics · 1953 · 36,613 citations
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