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

Multiscale diffusion simulations in a physical reconstruction-based macro-mesoporosity model of a chromatographic bed are used to probe the effects of silica surface modification with C₁₈ or C₈ chains on the effective mesopore and bed diffusion coefficients, D _meso and D _bed, based on analyte density and diffusivity profiles ρ(z) and D _‖(z) derived from molecular dynamics simulations at the single-mesopore level.

Abstract

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.

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