Nanoarchitectonics of SiO2 composite hydrogel in inorganic solution: Simulation and experimental analysis

• Published in: Construction & building materials 2024-12, Vol.457, p.139391, Article 139391
• Main Authors: Kang, Chuanhong, Guo, Jixiang, Xue, Pengcheng, Li, Jiao
• Format: Article
• Language: English
• Subjects: Interaction energy; Molecular dynamics simulation; Nanoarchitectonics; Radial distribution function; SiO2 composite hydrogel; Swelling behavior
• ISSN: 0950-0618
• DOI: 10.1016/j.conbuildmat.2024.139391

Polyacrylamide hydrogels are widely used in medicine, petrochemical, water treatment and other fields, among which polyacrylamide hydrogels play an important role in oilfield Profile control and water shutoff and enhanced oil recovery, however, there are few reports on the effect of different inorganic salt solutions on the properties of SiO2 composite hydrogel. In this paper, a cross-linked SiO2 composite hydrogel was constructed using Materials Studio software for the first time, and its structure and properties in inorganic salt aqueous solutions were studied. The results show that the addition of inorganic salts can weaken the interaction between water molecules and hydrogels, and this effect is minimal in calcium chloride solution. The radial distribution function shows that there are strong hydrogen bonds between nitrogen and oxygen atoms in the amide group and water molecules, but there are van der Waals forces between oxygen and water atoms, and the addition of inorganic salts will enhance the hydration of nitrogen atoms in the amide group and the interaction between monovalent ions and amide groups was greater than that between bivalent ions. At the same time, the addition of inorganic salts can also enhance the diffusion ability of water molecules and the fluidity of polymer chains. Among the four inorganic salt solutions, Calcium chloride solution has the least effect on the polymer chain and the cross-linked SiO2 composite hydrogel has the best expansion performance in calcium chloride solution, which is basically consistent with the experimental results, this has a potential application prospect in the reservoir with high calcium content for profile control and water plugging and enhanced oil recovery. [Display omitted] •Cross-linked SiO2 composite hydrogel in inorganic salt solution is established.•Effects of different inorganic salt solutions on the interaction energy of composites each component are studied.•Both nitrogen and oxygen atoms in amide groups have strong hydrogen bonds with water molecules.•Main controlling factors affecting the fluidity of cation and polymer chains are revealed.•SiO2 composite hydrogel has the best expansion performance in calcium chloride solution.