LAUSR

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 CO 2 in carbon capture and sequestration process.