On the Excess Entropy Scaling Law: a Potential Energy Landscape View

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 that it finds its roots in the properties of the potential energy landscape (PEL). In particular the exponential law holding in the liquid is seen to be correlated with the landscape-influenced regime of the PEL while the fluid-like power-law corresponds to the free diffusion regime.