Insights into the Molecular Competitive Adsorption Mechanism of CH4/CO2 in a Kerogen Matrix in the Presence of Moisture, Salinity, and Ethane.

Jiawei Li, Yuzhu Wang, Zhixi Chen, Sheikh S Rahman

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


Carbon dioxide (CO2) injection in shale and coal seam gas reservoirs has become one of the most popular ways to promote methane (CH4) production. However, geological factors affecting the CO2 enhanced gas recovery (CO2-EGR) projects have not been studied in great depth, including underground moisture, subsurface water salinity, and other gases accompanying CH4. Thus, a hybrid methodology of molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulation is employed to reveal the gas adsorption and displacement mechanisms at a fundamental molecular level. This study generates a type II-D kerogen matrix as the adsorbent. The simulation environment includes 0-5 wt % moisture content, 0-6 mol/L NaCl saline, and 0-5 wt % C2H6 for up to 30 MPa at 308, 338, and 368 K. The impressions of moisture, C2H6, and salinity on gas adsorption and competitive adsorption characteristics are analyzed and discussed. On the basis of the simulation results, the preloaded H2O molecules negatively influence CH4 adsorption, leading to a 44.9% reduction at 5 wt % moisture content. Additionally, 6 mol/L NaCl within 5 wt % moisture content exhibits a further 9.8% reduction on the basis of the moisture effect. C2H6 presents a more noticeable negative impact, of which 5 wt % results in a 73.2% reduction in CH4 adsorption. Moreover, the competitive process indicator, preferential selectivity SCO2/CH4, is analyzed and discussed in the presence of the mentioned factors. Moisture positively influences SCO2/CH4, salinity promotes SCO2/CH4, and C2H6 develops SCO2/CH4. These factors would encourage the displacement processes of CH4 by CO2 injection. This study provides essential information for better gas resource estimation and gas recovery improvement in unconventional systems.
Original languageEnglish (US)
JournalLangmuir : the ACS journal of surfaces and colloids
StatePublished - Oct 20 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-10-27
Acknowledgements: This work was supported by the Australasian Leadership Computing Grants scheme, with computational resources provided by NCI Australia, an NCRIS-enabled capability supported by the Australian Government. The authors thank the Katana computational cluster at the University of New South Wales (UNSW) for computational resources. The authors thank Martin Thompson for his help and time on Katana.

ASJC Scopus subject areas

  • Spectroscopy
  • General Materials Science
  • Surfaces and Interfaces
  • Electrochemistry
  • Condensed Matter Physics


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