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Title: The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores

Abstract

Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO 2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO 2 and CH 4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO 2 and CH 4 confined in OH-terminated and CH 3 -terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO 2 compared to CH 4 are noted on OH-terminated and CH 3 -terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO 2 and CH 4 moleculesmore » reside closer to the surface of OH-terminated pores compared to CH 3 -terminated pores. The lower adsorption extents of CH 4 on OH-terminated and CH 3 -terminated pores result in higher diffusion coefficients compared to CO 2 molecules. The diffusivities of both gases in OH-terminated and CH 3 -terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO 2 on OH-terminated and CH 3 -terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH 4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO 2 and CH 4 gases in confinement.« less

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1811570
Resource Type:
Published Article
Journal Name:
Frontiers in Climate
Additional Journal Information:
Journal Name: Frontiers in Climate Journal Volume: 3; Journal ID: ISSN 2624-9553
Publisher:
Frontiers Media SA
Country of Publication:
Switzerland
Language:
English

Citation Formats

Mohammed, Sohaib, Sunkara, Ajay Krishna, Walike, Casey Elizabeth, and Gadikota, Greeshma. The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores. Switzerland: N. p., 2021. Web. doi:10.3389/fclim.2021.713708.
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Mohammed, Sohaib, Sunkara, Ajay Krishna, Walike, Casey Elizabeth, & Gadikota, Greeshma. The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores. Switzerland. https://doi.org/10.3389/fclim.2021.713708
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Mohammed, Sohaib, Sunkara, Ajay Krishna, Walike, Casey Elizabeth, and Gadikota, Greeshma. Mon . "The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores". Switzerland. https://doi.org/10.3389/fclim.2021.713708.
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@article{osti_1811570,
title = {The Role of Surface Hydrophobicity on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores},
author = {Mohammed, Sohaib and Sunkara, Ajay Krishna and Walike, Casey Elizabeth and Gadikota, Greeshma},
abstractNote = {Advancing a portfolio of technologies that range from the storage of excess renewable natural gas for distributed use to the capture and storage of CO 2 in geological formation are essential for meeting our energy needs while responding to challenges associated with climate change. Delineating the surface interactions and the organization of these gases in nanoporous environments is one of the less explored approaches to ground advances in novel materials for gas storage or predict the fate of stored gases in subsurface environments. To this end, the molecular scale interactions underlying the organization and transport behavior of CO 2 and CH 4 molecules in silica nanopores need to be investigated. To probe the influence of hydrophobic surfaces, a series of classical molecular dynamics (MD) simulations are performed to investigate the structure and dynamics of CO 2 and CH 4 confined in OH-terminated and CH 3 -terminated silica pores with diameters of 2, 4, 6, 8, and 10 nm at 298 K and 10 MPa. Higher adsorption extents of CO 2 compared to CH 4 are noted on OH-terminated and CH 3 -terminated pores. The adsorbed extents increase with the pore diameter. Further, the interfacial CO 2 and CH 4 molecules reside closer to the surface of OH-terminated pores compared to CH 3 -terminated pores. The lower adsorption extents of CH 4 on OH-terminated and CH 3 -terminated pores result in higher diffusion coefficients compared to CO 2 molecules. The diffusivities of both gases in OH-terminated and CH 3 -terminated pores increase systematically with the pore diameter. The higher adsorption extents of CO 2 on OH-terminated and CH 3 -terminated pores are driven by higher van der Waals and electrostatic interactions with the pore surfaces, while CH 4 adsorption is mainly due to van der Waals interactions with the pore walls. These findings provide the interfacial chemical basis underlying the organization and transport behavior of pressurized CO 2 and CH 4 gases in confinement.},
doi = {10.3389/fclim.2021.713708},
journal = {Frontiers in Climate},
number = ,
volume = 3,
place = {Switzerland},
year = {Mon Aug 02 00:00:00 EDT 2021},
month = {Mon Aug 02 00:00:00 EDT 2021}
}
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