Vogiatzis Georgios G, Theodorou Doros N
1School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, Zografou Campus, 15780 Athens, Greece.
2Present Address: Department of Mechanical Engineering, Eindhoven University of Technology, PO Box 513, 5600MB Eindhoven, The Netherlands.
Arch Comput Methods Eng. 2018;25(3):591-645. doi: 10.1007/s11831-016-9207-y. Epub 2017 Feb 22.
Following the substantial progress in molecular simulations of polymer-matrix nanocomposites, now is the time to reconsider this topic from a critical point of view. A comprehensive survey is reported herein providing an overview of classical molecular simulations, reviewing their major achievements in modeling polymer matrix nanocomposites, and identifying several open challenges. Molecular simulations at multiple length and time scales, working hand-in-hand with sensitive experiments, have enhanced our understanding of how nanofillers alter the structure, dynamics, thermodynamics, rheology and mechanical properties of the surrounding polymer matrices.
随着聚合物基纳米复合材料分子模拟取得重大进展，现在是从批判性角度重新审视这一主题的时候了。本文报道了一项全面的综述，概述了经典分子模拟，回顾了它们在聚合物基纳米复合材料建模方面的主要成就，并确定了几个尚未解决的挑战。多长度和时间尺度的分子模拟与灵敏的实验携手合作，增强了我们对纳米填料如何改变周围聚合物基体的结构、动力学、热力学、流变学和力学性能的理解。
