| CHEN Weiting,WANG Jinke,GUO Xin,CHEN Zhibin,MA Li,LIN Cunguo,MA Lingwei,ZHANG Dawei.Research Progress of Computational Materials Science for the Self-healing Coatings[J],53(22):1-15 |
| Research Progress of Computational Materials Science for the Self-healing Coatings |
| Received:February 27, 2024 Revised:June 12, 2024 |
| View Full Text View/Add Comment Download reader |
| DOI：10.16490/j.cnki.issn.1001-3660.2024.22.001 |
| KeyWord:computational materials science self-healing anti-corrosion coating microcapsules corrosion inhibitor molecular dynamics density function theory finite element analysis |
| Author | Institution |
| CHEN Weiting |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China;State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute, Shandong Qingdao , China |
| WANG Jinke |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China |
| GUO Xin |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China |
| CHEN Zhibin |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China |
| MA Li |
State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute, Shandong Qingdao , China |
| LIN Cunguo |
State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute, Shandong Qingdao , China |
| MA Lingwei |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China |
| ZHANG Dawei |
Institute of Advanced Materials & Technology, University of Science and Technology Beijing, Beijing , China |
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| Abstract: |
| Self-healing anti-corrosion coatings refer to a novel class of intelligent materials capable of autonomously repairing damage inflicted by environmental factors or external forces, thereby retaining their effective corrosion resistance. Based on the healing mechanisms, self-healing coatings are primarily categorized into extrinsic self-healing ones and intrinsic self-healing ones. The design methodologies for self-healing coatings primarily involve experimental-based design of resin segments, filler design, and fabrication process control to achieve materials with excellent self-healing capabilities. In recent years, the rapid development of computational materials science has utilized computational thermodynamics and kinetics simulations to predict and design the structure and properties of new materials, serving as a bridge between materials science theory and experimental practices. Theoretical and computational studies on self-healing coatings are instrumental in elucidating the micro-level mechanisms of self-healing, guiding the fabrication and performance optimization of these coatings, and significantly reducing costs. The research advancements in computational materials science within the domain of self-healing anti-corrosion coatings were reviewed. Various computational approaches employed in the study of extrinsic and intrinsic self-healing coating systems were presented, including density functional theory calculations, molecular dynamics simulations, Monte Carlo simulations, and finite element analysis. The computational simulation of intrinsic self-healing coatings primarily involves dynamic reversible covalent bonds (such as Diels-Alder reactions and disulfide bonds), dynamic reversible non-covalent bonds (such as hydrogen bonds), and shape memory functionalities. Computational simulations of extrinsic self-healing coatings mainly focus on film-forming substance types and corrosion inhibitor adsorption types. Simulations of intrinsic self-healing coatings largely rely on molecular dynamics simulations, while simulations for extrinsic self-healing anti-corrosion coatings are more often conducted by quantum chemical calculations and finite element analysis. The exchange reactions and self-healing processes of dynamic bonds, the rupture and healing agent release processes of microcapsules, and the adsorption modes and strengths of corrosion inhibitors on substrates can all be represented in the theoretical studies of self-healing anti-corrosion coatings. These simulation methods not only help understand the self-healing behavior of materials at the micro-level but also predict and optimize the macroscopic performance changes of the coatings during application. This review analyzes the strengths and limitations of these computational simulation methods in the application to self-healing coatings and provides theoretical backing for the development and application of self-healing anti-corrosion coatings. These methods combined with computational models from quantum scale to macroscale not only accurately simulate the internal structure and behavior of materials, but also predict the performance of coatings in practical applications. At present, the calculation simulation of self-healing coating stays on the thermodynamic properties, mechanical properties and self-healing properties of the substance, but the surface properties, adhesion properties and aging properties of the coating need to be evaluated and predicted, and the changes in the self-healing properties of the coating in a specific service environment will play a great role in the development of its simulation technology. Future endeavors will focus on the deeper integration of computational simulations, experimental research, artificial intelligence, and machine learning technologies, establishing a database for the self-healing performances of coatings, and facilitating more efficient material screening and design. This will enable breakthroughs in the research and application of self-healing coatings. |
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