Probing Surface Chemistry Effects on Effective Diffusion Coefficients in Hierarchically Porous Media Through Multiscale Simulations

Abstract

AbstractMultiscale diffusion simulations in a realistic macro‐mesoporosity model of a silica‐based chromatographic bed are performed to study the effect of relevant surface chemistry parameters, namely length and ligand density of surface‐tethered alkyl chains, on effective mesopore and bed diffusion coefficients. Efficient linker schemes enable integration of interfacial dynamics information obtained from molecular dynamics simulations at the single‐mesopore level into the hierarchical porosity and multiscale transport model.