Bridging scales in disordered porous media by mapping molecular dynamics onto intermittent Brownian motion

Colin Bousige, Pierre Levitz () and Benoit Coasne ()
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Colin Bousige: Univ. Lyon, Université Claude Bernard Lyon 1, CNRS UMR 5615, Laboratoire des Multimatériaux et Interfaces
Pierre Levitz: Sorbonne Université, CNRS UMR 8234, PHENIX Lab
Benoit Coasne: Univ. Grenoble Alpes, CNRS, LIPhy

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract Owing to their complex morphology and surface, disordered nanoporous media possess a rich diffusion landscape leading to specific transport phenomena. The unique diffusion mechanisms in such solids stem from restricted pore relocation and ill-defined surface boundaries. While diffusion fundamentals in simple geometries are well-established, fluids in complex materials challenge existing frameworks. Here, we invoke the intermittent surface/pore diffusion formalism to map molecular dynamics onto random walk in disordered media. Our hierarchical strategy allows bridging microscopic/mesoscopic dynamics with parameters obtained from simple laws. The residence and relocation times – tA, tB – are shown to derive from pore size d and temperature-rescaled surface interaction ε/kBT. tA obeys a transition state theory with a barrier ~ε/kBT and a prefactor ~10−12 s corrected for pore diameter d. tB scales with d which is rationalized through a cutoff in the relocation first passage distribution. This approach provides a formalism to predict any fluid diffusion in complex media using parameters available to simple experiments.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-21252-x

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DOI: 10.1038/s41467-021-21252-x

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