Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments

F Simeski and AMP Boelens and M Ihme, ENERGIES, 13, 5976 (2020).

DOI: 10.3390/en13225976

Capillary condensation phenomena are important in various technological and environmental processes. Using molecular simulations, we study the confined phase behavior of fluids relevant to carbon sequestration and shale gas production. As a first step toward translating information from the molecular to the pore scale, we express the thermodynamic potential and excess adsorption of methane, nitrogen, carbon dioxide, and water in terms of the pore's geometric properties via Minkowski functionals. This mathematical reconstruction agrees very well with molecular simulations data. Our results show that the fluid molecular electrostatic moments are positively correlated with the number of adsorption layers in the pore. Moreover, stronger electrostatic moments lead to adsorption at lower pressures. These findings can be applied to improve pore-scale thermodynamic and transport models.

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