Theoretical Studies of a Silica Functionalized Acrylamide for Calcium Scale Inhibition

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Calcium carbonate (CaCO3) scale poses a significant challenge in oil and gas production, leading to operational disruptions and safety concerns.
• Effective scale inhibitors are vital for maintaining oilfield productivity and preventing equipment damage.

Purpose of the Study:

• To investigate the scale inhibitory potential of acrylamide functionalized silica (AM-Silica) oligomers.
• To understand the binding mechanisms of AM-Silica with calcium ions (Ca2+) at an atomic level.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to assess binding affinities.
• Ab Initio Molecular Dynamics (AIMD) simulations were used to observe dynamic interactions and binding stability.

Main Results:

• DFT revealed that Ca2+ exhibits strong binding affinity with PAM-Silica, particularly in the silica region, rather than the amide functional groups.
• AIMD simulations confirmed that Ca2+ initially binds to silicon in PAM-Silica, with subsequent interactions involving water molecules.

Conclusions:

• PAM-Silica demonstrates suitability as a calcium scale inhibitor due to its significant binding affinity with Ca2+.
• Theoretical DFT and AIMD studies provide atomic-level insights into the efficacy of AM-Silica as a scale inhibitor.