Preventing the formation of CaCO3 scales: molecular dynamic simulation study on the role of sodium triphosphate as scale inhibition

• Published in: Journal of the Korean Physical Society Vol. 85; no. 7; pp. 566 - 571
• Main Authors: Liu, Youquan, Jing, Xianwu, Zhang, Bojian, Jiang, Fan, Pan, Keyu
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Physical Society 01.10.2024; Springer Nature B.V; 한국물리학회
• Subjects: Acids; Atoms & subatomic particles; Binding energy; Calcium carbonate; Calcium ions; Control algorithms; Crystallization; Crystals; Diffusion coefficient; Gas wells; Investigations; Mathematical and Computational Physics; Molecular dynamics; Molecules and Optics; Morphology; Original Paper - Atoms; Particle and Nuclear Physics; Physics; Physics and Astronomy; Simulation; Sodium triphosphate; Software; Theoretical; 물리학; Molecular simulation; scale; Scale inhibitor; CaCO; Preventing scaling
• ISSN: 0374-4884; 1976-8524
• DOI: 10.1007/s40042-024-01175-8

To prevent CaCO 3 scaling in oil and gas wells, scale inhibition are commonly used. This study utilized the molecular dynamics method to simulate the crystallization of a high concentration CaCO 3 solution, with particular attention given to the influence of the scale inhibitor sodium tripolyphosphate (Na 5 P 3 O 10 ). Examination of the distribution of CO 3 2− surrounding Ca 2+ indicated that P 3 O 10 5− effectively hinders the interaction between CO 3 2− and Ca 2+ , leading to a decrease in the root mean square displacement and diffusion coefficient of ions. Based on the analysis of intermolecular interaction energies, it is evident that the binding energy between Ca 2+ and CO 3 2− is estimated at around 550 kcal/mol, whereas the binding energy between Ca 2+ and P 3 O 10 5− is approximately 1000 kcal/mol. These data support the conclusion that P 3 O 10 5− exhibits a higher affinity for Ca 2+ binding, thereby impeding the formation of CaCO 3 .