石墨烯中不同官能团对环氧树脂纳米复合材料力学性能和界面性能的影响:分子建模和分子动力学模拟综述

IF 1.4 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY International Journal of Computational Materials Science and Engineering Pub Date : 2022-05-06 DOI:10.1142/s2047684122500051
Aman Yadav, Ashok Kumar, Kamal Sharma, A. K. Pandey
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引用次数: 1

摘要

分子动力学(MD)模拟允许在实验方法的范围之外复制机械和界面性质的系统差异。本文通过MD模拟,综述了石墨烯对环氧树脂纳米复合材料的杨氏模量、剪切模量、极限拉伸强度和杨氏模量等力学性能的影响。在MD模拟布置中,研究了将聚合物基质与石墨烯混合作为纳米填料的不同性质的计算技术。随后,讨论了许多涉及石墨烯及其聚合物纳米复合材料的论文。此外,通过将特征电荷石墨烯组件、长径比、重量分数、原子密度、分子能和密度效应作为主要因素,对石墨烯及其纳米复合材料的分子建模、模拟进展进行了讨论。研究表明,它们的力学性能和界面性能适合科学应用。
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Influence of various functional groups in graphene on the mechanical and interfacial properties of epoxy nanocomposites: A review on molecular modeling and MD simulations
Molecular dynamics (MD) simulations permit copying methodical differences of mechanical and interfacial properties outside the scope of experimental approaches. This paper reviews the effect of graphene on the mechanical properties such as Young’s modulus, shear modulus, ultimate tensile strength and Young’s modulus of epoxy nanocomposites via MD simulations. In MD simulation arrangement, the computational techniques are studied for dissimilar qualities of mixing a polymer matrix with graphene as the nanofiller. Subsequently, numerous papers are discussed involving graphene and its polymer nanocomposites. Furthermore, advances in molecular modeling, simulation of graphene and their nanocomposites are deliberated by considering feature charge graphene assemblies, aspect ratio, weight fraction, atomic density, molecular energy and density effect as the primary factors. It was concluded from investigations that their mechanical properties as well as interfacial properties are suitable for scientific applications.
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15.40%
发文量
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