Yang Ke, Wang Shanda, Chen Yanru, Dong Hanhai, Wang Quanguo, Cheng Qingli
State Key Laboratory of Chemical Safety, Qingdao 266000, China.
Sinopec Research Institute of Safety and Engineering Co., Ltd., Qingdao 266000, China.
Polymers (Basel). 2025 Jan 2;17(1):107. doi: 10.3390/polym17010107.
Polyurea (PUR) has been widely used as a protective coating in recent years. In order to complete the understanding of the relationship between PUR microstructure and its energy absorption capabilities, the mechanical and dynamic performance of PURs containing various macrodiol structural units were compared using material characterization techniques and molecular dynamic simulation. The results showed that the PUR polycarbonate diols formed as energy absorbing materials showed high tensile strength, high toughness, and excellent loss factor distribution based on the comparison of stress-strain tensile curves, glass transition temperatures, phase images, and dynamic storage loss modulus. External energy from simple shear deformation was absorbed to convert non-bond energy, in particular, based on fractional free volume, interaction energy, and total energy and hydrogen bond number change from the molecular dynamic simulation. Hydrogen bonds formed between soft segments and hard segments in the PURs have been proven to play a significant role in determining their mechanical and dynamic performance. The mechanical and dynamic properties of PURs characterized and tested using experimental techniques were quantified effectively using molecular dynamic simulation. This is believed to be an innovative theoretical guidance for the structural design of PURs at the molecular level for the optimization of energy absorption capabilities.
近年来，聚脲（PUR）已被广泛用作防护涂层。为了全面了解PUR微观结构与其能量吸收能力之间的关系，采用材料表征技术和分子动力学模拟比较了含有各种大分子二醇结构单元的PUR的力学和动态性能。结果表明，基于应力-应变拉伸曲线、玻璃化转变温度、相图像和动态储能损耗模量的比较，作为能量吸收材料形成的PUR聚碳酸酯二醇表现出高拉伸强度、高韧性和优异的损耗因子分布。基于分子动力学模拟中的分数自由体积、相互作用能、总能量和氢键数变化，简单剪切变形产生的外部能量被吸收以转化非键能。已证明PUR中软段和硬段之间形成的氢键在决定其力学和动态性能方面起着重要作用。使用分子动力学模拟有效地量化了使用实验技术表征和测试的PUR的力学和动态性能。这被认为是在分子水平上对PUR进行结构设计以优化能量吸收能力的创新性理论指导。
