Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel

• Main Authors: Zijian Song, Huanchun Cai, Qingyang Liu, Xing Liu, Qi Pu, Yingjie Zang, Na Xu
• Format: Article
• Language: English
• Published: MDPI AG 2020-08-01
• Series: Crystals
• Subjects: calcium silicate hydrate; simulation; concrete; corrosion inhibitor; grand canonical Monte Carlo method; molecular dynamics
• Online Access: https://www.mdpi.com/2073-4352/10/9/742

Corrosion inhibitors are one of the most effective anticorrosion techniques in reinforced concrete structures. Molecule dynamics (MD) was usually utilized to simulate the interaction between the inhibitor molecules and the surface of Fe to evaluate the inhibition effect, ignoring the influence of cement hydration products. In this paper, the adsorption characteristics of five types of common alkanol-amine inhibitors on C-S-H gel in the alkaline liquid environment were simulated via the MD and the grand canonical Monte Carlo (GCMC) methods. It is found that, in the MD system, the liquid phase environment had a certain impact on the adsorption configuration of compounds. According to the analysis of the energy, the binding ability of MEA on the surface of the C-S-H gel was the strongest. In the GCMC system, the adsorption of MEA was the largest at the same temperature. Furthermore, for the competitive adsorption in the GCMC system, the adsorption characteristics of the inhibitors on the C-S-H gel were to follow the order: MEA>DEA>TEA>NDE>DETA. Both MD and GCMC simulations confirmed that the C-S-H gel would adsorb the organic inhibitors to a different extent, which might have a considerable influence on the organic inhibitors to exert their inhibition effects.