Solute Sorption, Diffusion, and Advection in Macro–Mesoporous Materials: Toward a Realistic Bottom-Up Simulation Strategy
2022
Tallarek, Ulrich | Hlushkou, Dzmitry | Höltzel, Alexandra
We present a general bottom-up strategy to simulate solute transport through macro–mesoporous adsorbents with functionalized surfaces. The strategy is illustrated for conditions in reversed-phase liquid chromatography, for which realistic representations of the solute interaction with the functionalized, solid–liquid interface (interfacial dynamics) as well as geometrical models of the fluid-filled, macro–mesoporous adsorbent are available from experiments. Interfacial dynamics are modeled at the single-mesopore level using molecular dynamics simulations. Effective mesopore diffusion is addressed by Brownian dynamics simulations. Fluid flow and the engendered hydrodynamic dispersion (advection–diffusion problem) are resolved via lattice-Boltzmann and Brownian dynamics simulations. The hallmarks of the simulation approach are efficient linker schemes that guarantee the integration of the detailed, molecular-level, interfacial dynamics information into the complex hierarchical porosity, and multiscale transport models. The proposed simulation strategy promises an in-depth understanding of how the interfacial dynamics affect macroscale transport depending on the fluid flow velocity through the adsorbent.
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