Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00565270" target="_blank" >RIV/67985858:_____/23:00565270 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/23:43897334
Result on the web
<a href="https://hdl.handle.net/11104/0336840" target="_blank" >https://hdl.handle.net/11104/0336840</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.energyfuels.2c03193" target="_blank" >10.1021/acs.energyfuels.2c03193</a>
Alternative languages
Result language
angličtina
Original language name
Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations
Original language description
Organic-shale formations are unconventional gas reservoirs with broad pore size distributions. Shale consists of two distinct components: organic matter and clay minerals. The size of pores in the organic matter is mostly concentrated at less than six nanometers, and these micropores and small mesopores provide the majority of adsorption surface area and gas storage volume. In these nanometer-sized pores, the geofluid behavior becomes significantly different from the bulk behavior due to the strong solid−fluid interactions and other confinement effects. Understanding the properties of fluids such as methane, ethane, propane, and carbon dioxide in narrow shale pores is critical for identifying ways to deploy shale gas technology with reduced environmental impact. Specifically, methane is a proxy of the shale gas, and ethane and propane are minor shale-gas components. Further, carbonndioxide is used for enhanced shale-gas recovery. We employ molecular-level simulations to explore adsorption, diffusion, and transport of methane, ethane, propane, and carbon dioxide in realistic models of organic-shale materials at a representative shale reservoir temperature and pressures. We first use Hybrid Reverse Monte Carlo with experimental pair distribution functions to build dual-porosity kerogen models corresponding to an immature marine kerogen from the Eagle Ford Play and a mature marine kerogen from the clay-rich Marcellus Play. We then employ Grand Canonical Monte Carlo simulations to study the fluid adsorption in the porous kerogen structures. We complete the adsorption studies by simulating the self-diffusivity, collective diffusivity, and transport diffusivity of the adsorbed fluid molecules in the shale kerogens using equilibrium and nonequilibrium molecular dynamics.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Energy and Fuels
ISSN
0887-0624
e-ISSN
1520-5029
Volume of the periodical
37
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
17
Pages from-to
492-508
UT code for WoS article
000898893000001
EID of the result in the Scopus database
2-s2.0-85144327939