Atomistic modeling and molecular dynamic simulation of polymer nanocomposites for thermal and mechanical property characterization: A review

IF 1.4 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY AIMS Materials Science Pub Date : 2023-01-01 DOI:10.3934/matersci.2023014
Nilesh Shahapure, Dattaji K. Shinde, A. Kelkar
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引用次数: 0

Abstract

Epoxy resins are formed when epoxy monomers react with crosslinkers that have active hydrogen sites on them such as amine and anhydrides. These cross-linked structures are highly unpredictable and depend on different parameters during curing. Epoxy material when reinforced with nanoparticles has got importance because of its extraordinary enhanced mechanical and thermal properties for structural application. Experimentally it is challenging to tailor these nanostructures and manufacture epoxy-based nanocomposites with desired properties. An experimental approach to preparing these is tedious and costly. The improvement of such materials requires huge experimentation and a better level of control of their properties can't be accomplished up till now. There is a need for numerical experimentation to guide these experimental procedures. With the headway of computational techniques, an alternative for these experiments had given an effective method to characterize these nanocomposites and study their reaction kinetics. Molecular dynamics (MD) simulation is one such technique that works on density function theory and Newton*s second law to characterize these materials with different permutations and combinations during their curing. This review is carried out for MD simulation studies done to date on different epoxies and epoxy-based nanocomposites for their thermal, mechanical, and thermo-mechanical characterization.
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高分子纳米复合材料热力学性能表征的原子模型和分子动力学模拟研究进展
当环氧单体与具有活性氢位点的交联剂如胺和酸酐反应时,形成环氧树脂。这些交联结构是高度不可预测的,并且取决于固化过程中的不同参数。纳米颗粒增强环氧树脂材料具有显著的力学性能和热性能,在结构应用中具有重要意义。在实验上,定制这些纳米结构并制造具有所需性能的环氧基纳米复合材料是一项挑战。用实验的方法来准备这些东西既繁琐又昂贵。这种材料的改进需要大量的实验,并且到目前为止还无法实现对其性能的更好控制。有必要用数值实验来指导这些实验过程。随着计算技术的发展,这些实验的替代方法为表征纳米复合材料和研究其反应动力学提供了有效的方法。分子动力学(MD)模拟就是利用密度函数理论和牛顿第二定律来表征这些材料在固化过程中不同排列和组合的一种技术。本文综述了迄今为止对不同环氧树脂和环氧基纳米复合材料的热、力学和热力学特性进行的MD模拟研究。
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来源期刊
AIMS Materials Science
AIMS Materials Science MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
3.60
自引率
0.00%
发文量
33
审稿时长
4 weeks
期刊介绍: AIMS Materials Science welcomes, but not limited to, the papers from the following topics: · Biological materials · Ceramics · Composite materials · Magnetic materials · Medical implant materials · New properties of materials · Nanoscience and nanotechnology · Polymers · Thin films.
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