Physisorption of bio oil nitrogen compounds onto montmorillonite
Maisa Vuorte, Susanna Kuitunen, Maria Sammalkorpi
Abstract
cation bridging with adsorption strength of the heterocycles following purine > pyridine > imidazole > pyrrole > indole > quinoline. The fatty acid amides adsorption strength follows the steric availability and bulkiness of the head group. A comparison against the DFT calculations shows that MEP predicts adsorption geometries and the MD simulations reproduce the conformations for single adsorption site species. However, the DFT derived charge distibutions show that MD force-fields with non-polarizable fixed partial charge representations parametrized for aqueous environments cannot be used in apolar solvent environments without careful accuracy considerations. The overall trends in adsorption energies are reproduced by the Charmm GenFF employed in the MD simulations but the adsorption energies are systematically overestimated in this apolar solvent environment. The work has significance both for revealing nitrogen compound adsorption trends in technologically relevant bio oil environments but also as a methodological assessment revealing the limits of state of the art biomolecular force-fields and simulation protocols in apolar bioenvironments.