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DY: Fachverband Dynamik und Statistische Physik

DY 41: Statistical Physics: General

DY 41.6: Talk

Thursday, March 21, 2024, 10:45–11:00, BH-N 128

Finite-size diffusion coefficients and excess entropy for binary mixtures — •Maria C. Duenas-Herrera, Mauricio Sevilla, Luis A. Baptista, and Robinson Cortes-Huerto — Max Planck Institute for Polymer Research, Mainz, Germany

A universal relation between transport properties and excess entropy - the difference between a simple liquid's entropy and its ideal gas counterpart at equal density and temperature - has been widely investigated in theoretical, experimental and simulation studies. Similar connections between self-diffusion per component and excess entropy have been proposed for binary mixtures. However, excess-entropy scaling with multi-component diffusion coefficients such as Maxwell-Stefan (MS) or Fick (F) is mainly missing. To contribute to filling this gap, we perform molecular dynamics simulations of prototypical Lennard-Jones binary mixtures from which the excess entropy can be safely approximated to two-body terms. Multi-component diffusion coefficients and two-body excess entropy exhibit explicit and implicit finite-size effects present in conventional computer simulations. By considering finite-size versions of integral equations in statistical mechanics, a robust extrapolation to the thermodynamic limit allows one to establish a consistent scaling behavior of MS and F diffusivities with excess entropy.

Keywords: Excess-entropy; Transport coefficients; Multicomponent mixtures; Finite-size effects; Molecular dynamics simulations