3 years ago

Topological extension of the isomorph theory based on the Shannon entropy.

Tae Jun Yoon, Emanuel A. Lazar, Min Young Ha, Won Bo Lee, Youn-woo Lee

Isomorph theory is a promising theory to understand the quasi-universal relationship between thermodynamic, dynamic and structural characteristics of simple fluids. This work aims to provide a direct link between the structural characteristics and the transport properties of a system based on the isomorph theory by defining and calculating the Voronoi entropy that reflects the topological diversity of a system. The dependence of Voronoi entropy on the thermodynamic conditions is interpreted based on the free volume theory. We demonstrate that the Voronoi entropy provides a scaling law for the transport properties of soft-sphere fluids, which provides a good approximation comparable to the frequently used excess entropy scaling. These results suggest that the isomorph theory works as a good approximation to explain the quasi-universality of simple fluids. In addition, we suggest that the Frenkel line, a rigid-nonrigid crossover line, is a topological isomorphic line where the scaling relation qualitatively changes.

Publisher URL: http://arxiv.org/abs/1901.02772

DOI: arXiv:1901.02772v1

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