Entropy scaling for diffusion coefficients in fluid mixtures

Sebastian Schmitt, Hans Hasse and Simon Stephan ()
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Sebastian Schmitt: RPTU Kaiserslautern
Hans Hasse: RPTU Kaiserslautern
Simon Stephan: RPTU Kaiserslautern

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract Entropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by entropy scaling is an unresolved task. We tackle this issue and present an entropy scaling framework for predicting mixture self-diffusion coefficients as well as mutual diffusion coefficients in a thermodynamically consistent way. The predictions of the mixture diffusion coefficients are made based on information on the self-diffusion coefficients of the pure components and the infinite-dilution diffusion coefficients. This is accomplished using information on the entropy of the mixture, which is taken here from molecular-based equations of state. Examples for the application of the entropy scaling framework for the prediction of diffusion coefficients in mixtures illustrate its performance. It enables predictions over a wide range of temperatures and pressures including gaseous, liquid, supercritical, and metastable states—also for strongly non-ideal mixtures.

Date: 2025
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DOI: 10.1038/s41467-025-57780-z

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