聚合物-层状硅酸盐纳米复合材料是近20年来的研究热点,而计算机模拟已经逐渐发展为科学研究的重要手段。文中系统综述了计算机模拟在聚合物-层状硅酸盐纳米复合材料机理研究中的应用,介绍了适用于此类材料的模拟方法和力场,并重点论述了计算机模拟用于研究有机粘土的结构、纳米复合材料中各个组分间的相互作用,以及对纳米复合材料力学性能预测的研究现状。最后指出了本领域存在的问题并对前景进行了展望。
Polymer-layered silicate nanocomposite is the key research focus during the two decades, while computer simulation has gradually developed into a powerful tool for scientific research. This review systematically introduced the applications of computer simulation in the field of polymer-layered silicate nanocomposites. The methods and force fields used in these systems were discussed in brief. Investigations of the structure of organic clay, interactions between various components in the nanocomposites, as well as prediction of mechanical properties of nanocomposites were reviewed in detail. Finally, we pointed out the problems to be solved in this field and the outlook of computer simulation in polymer-layered silicate nanocomposites was also prospected.
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