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

Filip Simeski, Arnout M. P. Boelens and Matthias Ihme
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Filip Simeski: Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA
Arnout M. P. Boelens: Department of Energy Resources Engineering, Stanford University, Stanford, CA 94305, USA
Matthias Ihme: Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA

Energies, 2020, vol. 13, issue 22, 1-17

Abstract: 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.

Keywords: capillary condensation; Minkowski functionals; phase behavior; confinement (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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