Simulation-based characterization of electrolyte and small molecule diffusion in oriented mesoporous silica thin films
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including buffering and adsorption, as well as electrolyte composition. Specifically, we find that our proposed matched filtering approach reliably discriminates hexagonal close packed (HCP) porous regions (bulk) from characterized defect regions in transmission electron microscopy (EM) data for nanoporous silica films. Further, based on our implementation of a pH-/surface-chemistry dependent Poisson-Nernst-Planck (PNP) model that is consistent with existing experimental measurements of KCl and CaCl2 conductance, we characterize ion and 5(6)-Carboxyfluorescein (CF) dye permeability in silica-based nanoporous materials over a broad range of ionic strengths, pHs, and surface chemistries. Using this protocol, we probe conditions for selectively tuning small molecule permeability based on mesoporous film pore size, surface charge, ionic strength and surface reactions in the rapid-equilibrium limit.
Maximizing Investigators’ Research Award (MIRA) (R35) with grant number R35GM124977
- Computational chemistry and modeling