Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking
Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking
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DOI：
10.1016/j.ijheatmasstransfer.2021.121821
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发表时间：
2021-04
影响因子：
5.2
通讯作者：
Xiao Wan;B. Demir;Meng An;T. Walsh;Nuo Yang
中科院分区：
文献类型：
--
作者：
Xiao Wan;B. Demir;Meng An;T. Walsh;Nuo Yang
环氧树脂是广泛用于许多应用的聚合物基质。尽管取得了重大进展，但充分利用这些材料所需的分子水平知识基础仍然有限。在分子水平上更深入地理解环氧树脂的结构/性能关系对于推进这些努力至关重要。它可以是费力的，如果不是不切实际的，以阐明这些关系的基础上，单独的实验，特别是在帮助寻找新的，多功能的树脂。在这里，分子动力学模拟被用来计算，比较，并阐明之间的连接的导热系数和机械性能的一个示例性的环氧树脂，双酚F交联与二乙基甲苯二胺，作为交联度的函数。树脂的弹性模量和热传递都显示出随着更大的交联而增加。具体而言，分解成不同的力贡献的热导率表明，虽然键合的长期有助于增加热通量作为交联的函数，从非键合的相互作用的贡献表明一个不可预测的趋势。这些结果为设计具有理想的热和机械属性的定制环氧树脂提供了基础。
Epoxy resins are widely used polymer matrices for numerous applications. Despite substantial advances, the molecular-level knowledge-base required to exploit these materials to their full potential remains limited. A deeper comprehension of structure/property relationships in epoxy resins at the molecular level is critical to progressing these efforts. It can be laborious, if not impractical, to elucidate these relationships based on experiments alone, particularly in aiding the search for new, multi-functional resins. Here, molecular dynamics simulations are used to calculate, compare, and elucidate connections between both thermal conductivities and mechanical properties of an exemplar epoxy resin, Bisphenol F cross-linked with Diethyl Toluene Diamine, as a function of degree of cross-linking. Both the elastic modulus and thermal transport of the resin show an increase with greater cross-linking. Specifically, decomposition of the thermal conductivity into different force contributions suggests that although the bonded term contributes to an increase in the heat flux as a function of cross-linking, the contributions from non-bonded interactions suggest a less predictable trend. These outcomes provide a foundation for designing customized epoxy resins with both desirable thermal and mechanical attributes.