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

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 molecula...

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Main Authors: Filip Simeski, Arnout M. P. Boelens, Matthias Ihme
Format: Article
Language:English
Published: MDPI AG 2020-11-01
Series:Energies
Subjects:
Online Access:https://www.mdpi.com/1996-1073/13/22/5976
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spelling doaj-361bdc964b05476da023e396672632752020-11-25T04:03:49ZengMDPI AGEnergies1996-10732020-11-01135976597610.3390/en13225976Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic MomentsFilip Simeski0Arnout M. P. Boelens1Matthias Ihme2Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USADepartment of Energy Resources Engineering, Stanford University, Stanford, CA 94305, USADepartment of Mechanical Engineering, Stanford University, Stanford, CA 94305, USACapillary 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.https://www.mdpi.com/1996-1073/13/22/5976capillary condensationMinkowski functionalsphase behaviorconfinement
collection DOAJ
language English
format Article
sources DOAJ
author Filip Simeski
Arnout M. P. Boelens
Matthias Ihme
spellingShingle Filip Simeski
Arnout M. P. Boelens
Matthias Ihme
Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
Energies
capillary condensation
Minkowski functionals
phase behavior
confinement
author_facet Filip Simeski
Arnout M. P. Boelens
Matthias Ihme
author_sort Filip Simeski
title Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
title_short Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
title_full Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
title_fullStr Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
title_full_unstemmed Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments
title_sort modeling adsorption in silica pores via minkowski functionals and molecular electrostatic moments
publisher MDPI AG
series Energies
issn 1996-1073
publishDate 2020-11-01
description 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.
topic capillary condensation
Minkowski functionals
phase behavior
confinement
url https://www.mdpi.com/1996-1073/13/22/5976
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AT matthiasihme modelingadsorptioninsilicaporesviaminkowskifunctionalsandmolecularelectrostaticmoments
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