Excess entropy scaling law: A potential energy landscape view

A Saliou and P Jarry and N Jakse, PHYSICAL REVIEW E, 104, 044128 (2021).

DOI: 10.1103/PhysRevE.104.044128

The relationship between excess entropy and diffusion is revisited by means of large-scale computer simulation combined to supervised learning approach to determine the excess entropy for the Lennard-Jones potential. Results reveal a strong correlation with the properties of the potential energy landscape (PEL). In particular the exponential law holding in the liquid is seen to be linked with the landscape-influenced regime of the PEL whereas the fluidlike power-law corresponds to the free diffusion regime.

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