Molecular dynamics simulations were performed to investigate hydroxyl groups-CO  ₂   interactions. Three silica surfaces with different hydroxyl group structures were selected and the effect of pressure was studied in the range of 4.8–32.6 MPa. Radial distribution functions especially  for O _s -O_c pair s how evidence for hydrogen bonds between hydroxyl groups and CO ₂  molecules. The hydrogen bonds structure was analyzed using the mean number of h ydrogen bonds. Pressure and hydroxyl group structureswere found to affect H-bonding structure. These findings provide new insight for CO ₂ -hydroxyl group interactions to better understand the effects of CO₂ in carbon capture and sequestration process.  

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Molecular dynamics simulations were performed to investigate hydroxyl groups-CO  ₂   interactions. Three silica surfaces with different hydroxyl group structures were selected and the effect of pressure was studied in the range of 4.8–32.6 MPa. Radial distribution functions especially  for O _s -O_c pair s how evidence for hydrogen bonds between hydroxyl groups and CO ₂  molecules. The hydrogen bonds structure was analyzed using the mean number of h ydrogen bonds. Pressure and hydroxyl group structureswere found to affect H-bonding structure. These findings provide new insight for CO ₂ -hydroxyl group interactions to better understand the effects of CO₂ in carbon capture and sequestration process.