Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel
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 ce...
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MDPI AG
2020-08-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/10/9/742 |
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| author | Zijian Song Huanchun Cai Qingyang Liu Xing Liu Qi Pu Yingjie Zang Na Xu |
| author_facet | Zijian Song Huanchun Cai Qingyang Liu Xing Liu Qi Pu Yingjie Zang Na Xu |
| author_sort | Zijian Song |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T16:58:09Z |
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| language | English |
| last_indexed | 2024-03-10T16:58:09Z |
| publishDate | 2020-08-01 |
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| spelling | doaj.art-8ee819e28e88429b82183f8316dbad042023-11-20T11:05:17ZengMDPI AGCrystals2073-43522020-08-0110974210.3390/cryst10090742Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H GelZijian Song0Huanchun Cai1Qingyang Liu2Xing Liu3Qi Pu4Yingjie Zang5Na Xu6College of Mechanics and Materials, Hohai University, Xikang Road 1#, Nanjing 210098, ChinaCollege of Mechanics and Materials, Hohai University, Xikang Road 1#, Nanjing 210098, ChinaState Key Laboratory of Water Resources and Hydropower Engineering Science, Wuhan University, Donghu South Road 8#, Wuhan 430072, ChinaState Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Youyi West Road 127#, Xian 710072, ChinaSuzhou Concrete and Cement Products Research Institute Co., Ltd., Sanxiang Road 718#, Suzhou 215000, ChinaCollege of Mechanics and Materials, Hohai University, Xikang Road 1#, Nanjing 210098, ChinaCollege of Mechanics and Materials, Hohai University, Xikang Road 1#, Nanjing 210098, ChinaCorrosion 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.https://www.mdpi.com/2073-4352/10/9/742calcium silicate hydratesimulationconcretecorrosion inhibitorgrand canonical Monte Carlo methodmolecular dynamics |
| spellingShingle | Zijian Song Huanchun Cai Qingyang Liu Xing Liu Qi Pu Yingjie Zang Na Xu Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel Crystals calcium silicate hydrate simulation concrete corrosion inhibitor grand canonical Monte Carlo method molecular dynamics |
| title | Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel |
| title_full | Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel |
| title_fullStr | Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel |
| title_full_unstemmed | Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel |
| title_short | Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel |
| title_sort | numerical simulation of adsorption of organic inhibitors on c s h gel |
| topic | calcium silicate hydrate simulation concrete corrosion inhibitor grand canonical Monte Carlo method molecular dynamics |
| url | https://www.mdpi.com/2073-4352/10/9/742 |
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