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

被引：0
|
作者：
Feng Y. [1 ]
Zhao M. [1 ]
Cui Q. [1 ]
Xie Y. [1 ]
Zhang J. [1 ]
Dong X. [1 ]
机构：
[1] School of Mechanical and Power Engineering, Shenyang University of Chemical Technology, Liaoning, Shenyang
来源：
Huagong Jinzhan/Chemical Industry and Engineering Progress | 2022年 / 41卷 / 08期
关键词：
chitosan; material development; Materials Studio; micro mechanism; molecular simulation; prediction;
D O I：
10.16085/j.issn.1000-6613.2021-2176
中图分类号：
学科分类号：
摘要：
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. © 2022 Chemical Industry Press. All rights reserved.
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页码：4241 / 4253
页数：12
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