biostudies-literatureCarchini GQatar National Research Fund30226-30236https://www.ebi.ac.uk/biostudies/studies/S-EPMC7689883biostudies-literatureUnknown5(46)Ab initio molecular dynamics simulations of CH₄ and CO₂ on the calcite (104) surface have been carried out for the molecular level analysis of CO₂-enhanced gas recovery process (EGR). This process takes advantage of the stronger interaction of CO₂ with the reservoir walls compared to CH₄, therefore can improve the extraction of the latter, while at the same time sequestering the former underground. Pure and mixed gases were considered and the temperature effect on the systems behavior was analyzed. For pure gases, carbon dioxide shows great stability on the surface in the studied temperature range, while methane molecules start leaving the surface at 298 K. For gas mixtures, the reported results confirm that for low to medium concentraACS omegaAb Initio Molecular Dynamics Investigation of CH₄/CO₂ Adsorption on Calcite: Improving the Enhanced Gas Recovery Process.PMC7689883NPRP10-0125-170235Al-Marri MJCarchini GAparicio SHussein IAfalseAb Initio Molecular Dynamics Investigation of CH₄/CO₂ Adsorption on Calcite: Improving the Enhanced Gas Recovery Process.Ab initio molecular dynamics simulations of CH₄ and CO₂ on the calcite (104) surface have been carried out for the molecular level analysis of CO₂-enhanced gas recovery process (EGR). This process takes advantage of the stronger interaction of CO₂ with the reservoir walls compared to CH₄, therefore can improve the extraction of the latter, while at the same time sequestering the former underground. Pure and mixed gases were considered and the temperature effect on the systems behavior was analyzed. For pure gases, carbon dioxide shows great stability on the surface in the studied temperature range, while methane molecules start leaving the surface at 298 K. For gas mixtures, the reported results confirm that for low to medium concentra2020-01-01T00:00:00Z2020 Nov2025-05-18T13:30:24.451Z2025-05-18T13:30:24.451ZS-EPMC76898833325145610.1021/acsomega.0c04694