Theoretical Studies of a Silica Functionalized Acrylamide for Calcium Scale Inhibition

The calcium carbonate (CaCO₃) scale is one of the most common oilfield scales and oil and gas production bane. CaCO₃ scale can lead to a sudden halt in production or, worst-case scenario, accidents; therefore, CaCO₃ scale formation prevention is essential for the oil and gas industry. Scale inhibitors are chemicals that can mitigate this problem. We used two popular theoretical techniques in this study: Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD). The objective was to investigate the inhibitory abilities of mixed oligomers, specifically acrylamide functionalized silica (AM-Silica). DFT studies indicate that Ca²⁺ does not bind readily to acryl acid and acrylamide; however, it has a good binding affinity with PAM and Silica functionalized PAM. The highest binding affinity occurs in the silica region and not the -CONH functional groups. AIMD calculations corroborate the DFT studies, as observed from the MD trajectory that Ca²⁺ binds to PAM-Silica by forming bonds with silicon; however, Ca²⁺ initially forms a bond with silicon in the presence of water molecules. This bonding does not last long, and it subsequently bonds with the oxygen atoms present in the water molecule. PAM-Silica is a suitable calcium scale inhibitor because of its high binding affinity with Ca²⁺. Theoretical studies (DFT and AIMD) have provided atomic insights on how AM-Silica could be used as an efficient scale inhibitor.