Harnessing fluctuation theorems to discover free energy and dissipation potentials from non-equilibrium data
| Autor: | Chuanpeng Sun, Shenglin Huang, Prashant K. Purohit, Celia Reina |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics
Field (physics) Mechanical Engineering media_common.quotation_subject Observable Second law of thermodynamics 02 engineering and technology Statistical mechanics Dissipation 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Article 010305 fluids & plasmas Jarzynski equality Mechanics of Materials 0103 physical sciences Probability distribution Statistical physics 0210 nano-technology Langevin dynamics media_common |
| Zdroj: | J Mech Phys Solids |
| ISSN: | 0022-5096 |
| Popis: | The Jarzynski relation, as an equality form of the second law of thermodynamics, represents an exact thermodynamic statement that is valid arbitrarily far away from equilibrium. This remarkable relation directly links the equilibrium free energy difference between two states and the probability distribution of the work done along a process that drives the system from one state to the other. Here, we leverage the Jarzynski equality and a local equilibrium assumption, to go beyond the calculation of free energy differences and also extract the dissipation potential from additional measurements of kinematic field variables (strain and velocity fields). The proposed strategy is exemplified over pulling experiments of mass–spring models obeying overdamped Langevin dynamics, which is a prototype for nanorods, fibrous macro-molecules and the Rouse model of polymers. Different interaction potentials, fluid viscosities and bath temperatures are studied, so as to intrinsically control how close or far away the system is from equilibrium. The data-inferred continuum models are then validated against processes governed by different pulling protocols, thereby demonstrating their predictive capability. The methods presented here represent a first step toward full material characterization from non-equilibrium data of macroscopic observables, which could potentially be obtained from experimental observations. |
| Databáze: | OpenAIRE |
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