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

Multiscale 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.