传统的实验试做法在智能涂层的研究方面存在研究效率较低、机理解释不清晰等缺陷，为了更好地为智能涂层结构设计提供有效指导，计算机模拟仿真技术在智能涂层领域被广泛应用。介绍了智能涂层研究领域最常用的 3种计算机模拟仿真技术，根据模拟尺度从小到大分别为量子化学计算、分子动力学模拟以及有限元分析，对其在智能涂层研究领域的具体应用进行了讨论。总结了 3种模拟仿真技术存在的优势和适用范围，为智能防腐涂层、自愈合涂层、光热响应涂层的研究提出了建议。最后，对计算机模拟仿真技术尚存在的一些问题进行了阐述并展望了其在智能涂层领域应用的发展方向。

There were some defects such as low research efficiency and unclear mechanism interpretation for traditional experimental trial-and-error method in the field of smart coating research. In order to provide more effective guidance for the structural design of smart coating，computer simulation technology had been widely used. In this paper，three most commonly used computer simulation technologies in the field of smart coating well introduced，namely quantum chemical calculation，molecular dynamics simulation and finite element analysis,and their specific applications in the field of smart coatings were discussed. The advantages and application scope of the three technologies were summarized，and suggestions for the research of smart corrosion-resistant coating，self-healing coating and photo-thermal response coating were proposed. Finally，some problems of computer simulation technology were described and the development direction of its application in the field of smart coating was prospected.