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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Nonequilibrium thermodynamics and Nose-Hoover dynamics
Massimiliano Esposito1, Takaaki Monnai
1Center for Nonlinear Phenomena and Complex Systems, Université Libre de Bruxelles Campus Plaine, CP231 B-1050 Brussels, Belgium. mesposit@ulb.ac.be
The Journal of Physical Chemistry. B
|November 9, 2010
Summary
This study demonstrates that Nose-Hoover dynamics enable consistent nonequilibrium thermodynamics for externally driven systems. It establishes thermodynamic laws by treating the thermostat as a reservoir and links entropy production to system-reservoir correlations.
Area of Science:
- Statistical Mechanics
- Non-equilibrium Thermodynamics
- Computational Physics
Background:
- Classical thermodynamics often assumes equilibrium, limiting its application to dynamic systems.
- Nose-Hoover dynamics are commonly used for thermostatting in molecular simulations.
- Extending thermodynamic principles to driven systems remains a challenge.
Purpose of the Study:
- To develop a consistent nonequilibrium thermodynamics description for externally driven systems using Nose-Hoover dynamics.
- To establish the first and second laws of thermodynamics within this framework.
- To analyze the nature of entropy production in such systems.
Main Methods:
- Utilizing Nose-Hoover dynamics to model externally driven systems.
- Treating the primary system variables as the 'system' and the thermostat variable as the 'reservoir'.
- Formulating thermodynamic laws based on this system-reservoir approach.
Main Results:
- A consistent framework for nonequilibrium thermodynamics was established for driven systems.
- The first and second laws of thermodynamics were successfully derived.
- Entropy production was shown to be expressible as a relative entropy, quantifying system-reservoir correlations.
Conclusions:
- Nose-Hoover dynamics provide a valid approach for nonequilibrium thermodynamics in driven systems.
- The system-reservoir analogy effectively extends thermodynamic laws.
- Relative entropy serves as a key measure for understanding dynamics and correlations.
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