Variational time reversal for free-energy estimation in nonequilibrium steady states
Studying the structure of systems in nonequilibrium steady states necessitates tools that quantify population shifts and associated deformations of equilibrium free-energy landscapes under persistent currents. Within the framework of stochastic thermodynamics, we establish a variant of the Kawasaki-Crooks equality that relates nonequilibrium free-energy corrections in overdamped Langevin systems to heat dissipation statistics along time-reversed relaxation trajectories computable with molecular simulation. Using stochastic control theory, we arrive at a general variational approach to evaluate the Kawasaki-Crooks equality and use it to estimate distribution functions of order parameters in specific models of driven and active matter, attaining substantial improvement in accuracy over simple perturbative methods.
Authors
- Jorge L. Rosa-Raíces (ORCID: https://orcid.org/0000-0003-2311-2948)
- David T. Limmer (ORCID: https://orcid.org/0000-0002-2766-0688)
Institutions
- Lawrence Berkeley National Laboratory (US)
- Kavli Energy NanoScience Institute (US)
- University of California, Berkeley (US)
Publication Details
- Journal
- Physical review. E
- Published
- 2024-08-12
- DOI
- https://doi.org/10.1103/physreve.110.024120
- Citations
- 5
- Primary Topic
- Advanced Thermodynamics and Statistical Mechanics
- Type
- article
- Field-Weighted Citation Impact
- 1.41
Funders
- National Science Foundation
- U.S. Department of Energy
- Office of Science
- Basic Energy Sciences
- Advanced Scientific Computing Research