Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Molecular dynamics study of CO2 sorption and transport properties in coal

    Access Status
    Fulltext not available
    Authors
    Zhang, J.
    Clennell, M.
    Liu, K.
    Dewhurst, D.
    Pervukhina, Marina
    Sherwood, N.
    Date
    2016
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Zhang, J. and Clennell, M. and Liu, K. and Dewhurst, D. and Pervukhina, M. and Sherwood, N. 2016. Molecular dynamics study of CO2 sorption and transport properties in coal. Fuel. 177: pp. 53-62.
    Source Title
    Fuel
    DOI
    10.1016/j.fuel.2016.02.075
    ISSN
    0016-2361
    School
    Department of Exploration Geophysics
    URI
    http://hdl.handle.net/20.500.11937/3785
    Collection
    • Curtin Research Publications
    Abstract

    Crown Copyright © 2016 Published by Elsevier Ltd. All rights reserved. An understanding of gas transport in nano-scale porous media is crucial for many industrial applications, for example, processes associated with CO2 injection, storage and enhanced coalbed methane (ECBM) production. In this study, we carried out combined molecular dynamics (MD) and Grand Canonical Monte Carlo (GCMC) simulations on the transport properties (i.e. self- and transport diffusivities and permeability) of CO2, in a realistic intermediate rank bituminous coal (flexible coal model) at a temperature of 328 K (55 °C) and a range of pressures up to 25 MPa. Self-diffusivity and sorption isotherms of CO2 are obtained directly from the MD and GCMC simulations. The Maxwell-Stefan diffusion model was then applied to correlate the self- and transport diffusivities. The permeability was computed through an integration of the transport diffusivity over the sorption concentration obtained from the simulations. The results show that CO2 self-diffusivity decreases with increasing reservoir gas pressure up to 8 MPa, then increases with pressure due to the interaction between coal and CO2. The transport diffusivity increases with the reservoir gas pressure as a result of an enhanced thermodynamic factor. The simulation results reveal a negative correlation between the sorption-induced coal swelling and CO2 self-diffusivity due to the interaction between CO2 and coal. Rigorous modeling of gas recovery and production thus requires consideration of specific interaction of the gas and coal matrix. Permeability of CO2 exponentially increases with the decreasing reservoir gas pressure, which is comparable with published field data.

    Related items

    Showing items related by title, author, creator and subject.

    • Sorption Kinetics of CH4 and CO2 Diffusion in Coal: Theoretical and Experimental Study
      Naveen, P.; Asif, M.; Ojha, K.; Panigrahi, D.; Vuthaluru, Hari (2017)
      © 2017 American Chemical Society. Experimental and theoretical analyses with empirical correlations were framed for diffusion of gas species CH 4 and CO 2 in coal samples from Jharia coal fields, India, considering the ...
    • Molecular simulation studies of hydrocarbon and carbon dioxide adsorption on coal
      Zhang, J.; Liu, K.; Clennell, M.; Dewhurst, D.; Pan, Z.; Pervukhina, Marina; Han, T. (2015)
      © 2015, The Author(s). Sorption isotherms of hydrocarbon and carbon dioxide (CO2) provide crucial information for designing processes to sequester CO2 and recover natural gas from unmineable coal beds. Methane (CH4), ...
    • Impacts of gas properties and transport mechanisms on the permeability of shale at pore and core scale
      Tian, Z.; Wei, W.; Zhou, S.; Sun, C.; Rezaee, Reza ; Cai, J. (2022)
      In this work, new integrated permeability models for micro-nanopores and fractal shale matrixes are constructed by coupling different transport mechanisms, adsorption phenomenon, and real gas effect. The applicability of ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.