Sorption-Deformation-Percolation Model for Diffusion in Nanoporous Media.

ABSTRACT: Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure and strong guest-host interactions, especially when the pore size approximates the size of diffusing molecule. This study, using molecular dynamics, formulates a semiempirical model based on theoretical considerations and factorization that offer an alternative view of diffusion and its link with the structure and behavior (sorption and deformation) of material. By analyzing the intermittent dynamics of water, microscopic self-diffusion coefficients are predicted. The apparent tortuosity, defined as the ratio of

SUBMITTER: Zhang C 

PROVIDER: S-EPMC10018761 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature