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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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 |
work_keys_str_mv |
AT filipsimeski modelingadsorptioninsilicaporesviaminkowskifunctionalsandmolecularelectrostaticmoments AT arnoutmpboelens modelingadsorptioninsilicaporesviaminkowskifunctionalsandmolecularelectrostaticmoments AT matthiasihme modelingadsorptioninsilicaporesviaminkowskifunctionalsandmolecularelectrostaticmoments |
_version_ |
1724439182680522752 |