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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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