Review of application of molecular dynamics simulations in geological sequestration of carbon dioxide

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27 Citations (Scopus)


With increasing anthropogenic emissions of carbon dioxide (CO2) in the environment, various techniques have been proposed to safely store the generated CO2. Geological storage of CO2 has become increasingly popular not only because CO2 can be stored in the long run, but also because some auxiliary benefits can be generated by this process. This review begins with a comprehensive overview of various CO2 sequestration schemes (i.e., caprock, unmineable coal beds, depleted oil/gas reservoirs and gas hydrate deposits). The application of molecular dynamics simulations (MDs) in these areas is then introduced. MDs can be adopted to investigate the impacts of environmental and structural factors on adsorption, diffusion, interfacial tension, contact angle and other important parameters. Finally, some drawbacks and limitations of the current MDs in the geological storage of CO2 are discussed. It is concluded that the application of MDs in the geological storage of CO2 is still at its infancy and more efforts should be made to study the micro-scale mechanisms of CO2 storage in various locations.

Original languageEnglish
Article number115644
Number of pages9
Publication statusPublished - 1 Nov 2019


  • Caprock
  • Coal bed methane
  • Enhanced oil/gas recovery
  • Geological sequestration of carbon dioxide, molecular dynamics simulation
  • Methane hydrate

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