分子模拟技术在壳聚糖功能材料开发和应用中的研究进展

壳聚糖因其优良的生物相容性、可再生性、生物降解性以及絮凝、吸附性而被广泛应用于医药、能源、环保等领域。随着统计力学和计算机科学的快速发展，应用分子模拟研究壳聚糖材料的开发和应用已成为热点。本文综述了近年来分子模拟技术在该领域的研究进展，归纳了分子模拟的基本方法及特点，详述了以量子化学为基础的分子模拟软件Materials Studio在壳聚糖研究中的常用模块以及应用。在此基础上，介绍了利用分子模拟对壳聚糖分子结构、微观反应机理、相容性的分析与预测，以及壳聚糖在生物医用材料、燃料电池、缓蚀剂、水处理应用领域的分子模拟研究进展，总结分析了分子模拟方法在壳聚糖功能材料开发和应用中的优势以及在微观机理探索方面的不足，提出了采用多尺度模拟、与机器学习相结合等提高模拟结果准确性和计算速度的研究方法，为未来设计开发新型壳聚糖材料提供新的思路。

Research progress of molecular simulation technology in the development and application of chitosan functional materials

Chitosan is widely used in medicine, energy, environmental protection and other fields because of its excellent biocompatibility, renewability, biodegradability, flocculation and adsorption. With the rapid development of computer science and quantum chemistry, the application of molecular simulation to the development and application of chitosan materials has become a hot spot. In this paper, the research progress of molecular simulation technology in this field in recent years was reviewed, the basic methods and characteristics of molecular simulation were summarized, and the common modules and applications of quantum chemistry based molecular simulation software Materials Studio in chitosan research were described in detail. On this basis, the analysis and prediction of molecular structure, micro reaction mechanism and compatibility of chitosan by molecular simulation, as well as the research progress of molecular simulation of chitosan in the fields of biomedical materials, fuel cell, corrosion inhibitor and water treatment were introduced. The advantages of molecular simulation method in the development and application of chitosan functional materials and the shortcomings in the exploration of micro mechanism were summarized and analyzed. The research methods of using multi-scale simulation and combining with machine learning to improve the accuracy and calculation speed of simulation results were proposed, which provided a new idea for the design and development of new chitosan materials in the future.