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Excess entropy scaling law: A potential energy landscape view
Anthony Saliou1, Philippe Jarry2, Noel Jakse1
1Université Grenoble Alpes, CNRS, Grenoble INP, SIMaP, F-38000 Grenoble, France.
Physical Review. E
|November 16, 2021
Summary
Excess entropy and diffusion are linked via potential energy landscapes. Large-scale simulations and machine learning reveal how landscape properties influence liquid and free diffusion regimes.
Area of Science:
- Thermodynamics and Statistical Mechanics
- Computational Physics
- Materials Science
Background:
- Excess entropy is a key thermodynamic property related to the disorder in a system.
- Diffusion describes the movement of particles and is crucial for understanding material properties.
- The Lennard-Jones potential is a widely used model for interatomic interactions.
Purpose of the Study:
- To investigate the relationship between excess entropy and diffusion using advanced computational methods.
- To determine the excess entropy for the Lennard-Jones potential.
- To explore the connection between excess entropy, diffusion, and the potential energy landscape.
Main Methods:
- Large-scale computer simulations were employed to model particle behavior.
- A supervised learning approach was utilized to calculate excess entropy.
- The Lennard-Jones potential was used as the model system.
Main Results:
- A strong correlation was found between excess entropy and the properties of the potential energy landscape (PEL).
- The exponential law observed in liquids is linked to the PEL-influenced regime.
- The fluidlike power-law regime corresponds to free diffusion.
Conclusions:
- The potential energy landscape significantly influences the relationship between excess entropy and diffusion.
- Understanding these connections provides insights into the dynamics of liquids and diffusion processes.
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