Correlated matrix-fluctuation-mediated activated transport of dilute penetrants in glass-forming liquids and suspensions

The Journal of Chemical Physics
Rui Zhang, Kenneth S Schweizer

Abstract

We formulate a microscopic, force-level statistical mechanical theory for the activated diffusion of dilute penetrants in dense liquids, colloidal suspensions, and glasses. The approach explicitly and self-consistently accounts for coupling between penetrant hopping and matrix dynamic displacements that actively facilitate the hopping event. The key new ideas involve two mechanistically (at a stochastic trajectory level) coupled dynamic free energy functions for the matrix and spherical penetrant particles. A single dynamic coupling parameter quantifies how much the matrix displaces relative to the penetrant when the latter reaches its transition state which is determined via the enforcement of a temporal causality or coincidence condition. The theory is implemented for dilute penetrants smaller than the matrix particles, with or without penetrant-matrix attractive forces. Model calculations reveal a rich dependence of the penetrant diffusion constant and degree of dynamic coupling on size ratio, volume fraction, and attraction strength. In the absence of attractions, a near exponential decrease of penetrant diffusivity with size ratio over an intermediate range is predicted, in contrast to the much steeper, non-exponential var...Continue Reading

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Citations

Apr 2, 2019·Physical Review Letters·Won Kyu KimJoachim Dzubiella
Jul 28, 2021·Physical Chemistry Chemical Physics : PCCP·Peter WeiglThomas Blochowicz
Mar 28, 2019·The Journal of Physical Chemistry Letters·Ryan Poling-SkutvikJacinta C Conrad
May 17, 2019·Molecular Pharmaceutics·Anh D PhanKatsunori Wakabayashi
May 16, 2018·The Journal of Physical Chemistry Letters·Ryan C RobertsJacinta C Conrad
Jan 19, 2018·The Journal of Physical Chemistry. B·Rui Zhang, Kenneth S Schweizer

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