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Composition optimization of a high-performance epoxy resin based on molecular dynamics and machine learning
Materials & Design ( IF 8.4 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.matdes.2020.108932
Kai Jin , Hao Luo , Ziyu Wang , Hao Wang , Jie Tao

Abstract Epoxy resin is a general term for a class of thermosetting polymers containing two or more epoxy groups in the molecule and has an excellent comprehensive performance. The properties of the resin system vary greatly due to the different compositions of the base resin, curing agent, and toughening agent. In this study, an optimization method for the multi-component epoxy resin system was put forward by using molecular dynamics simulations and machine learning methods. An optimized high- performance epoxy resin system considered Young's modulus (E), Ultimate Tensile Strength (UTS), Elongation (δ), and the glass transition temperature (Tg) together was designed by using the proposed method. The influence of each component proportion on mechanical properties can also be obtained automatically. It was found that 4,4′-Diaminodiphenyl Sulfone (DDS) was a better curing agent to improve Tg, E, and δ, compared with Dicyandiamide (DICY). Tetraglycidyl Diamino Diphenylmethane (TGDDM) could ensure high Tg, E and UTS, but the system still needed some Diglycidyl Ether of Bisphenol A (DGEBA) to improve toughness. The toughening agent Polyether Sulfone (PES) improved the toughness of the epoxy resin system significantly. The presented method could be extended to other resin system composition optimization.

中文翻译:

基于分子动力学和机器学习的高性能环氧树脂成分优化

摘要 环氧树脂是一类分子中含有两个或两个以上环氧基团的热固性聚合物的总称,具有优良的综合性能。由于基体树脂、固化剂和增韧剂的组成不同,树脂体系的性能差异很大。本研究利用分子动力学模拟和机器学习方法,提出了多组分环氧树脂体系的优化方法。使用所提出的方法设计了一种综合考虑杨氏模量 (E)、极限拉伸强度 (UTS)、伸长率 (δ) 和玻璃化转变温度 (Tg) 的优化高性能环氧树脂体系。还可自动获得各组分配比对力学性能的影响。结果发现,4、与双氰胺 (DICY) 相比,4'-二氨基二苯砜 (DDS) 是一种更好的固化剂,可提高 Tg、E 和 δ。四缩水甘油二氨基二苯甲烷 (TGDDM) 可以确保高 Tg、E 和 UTS,但该系统仍然需要一些双酚 A 的二缩水甘油醚 (DGEBA) 来提高韧性。增韧剂聚醚砜(PES)显着提高了环氧树脂体系的韧性。所提出的方法可以扩展到其他树脂系统组成优化。增韧剂聚醚砜(PES)显着提高了环氧树脂体系的韧性。所提出的方法可以扩展到其他树脂系统组成优化。增韧剂聚醚砜(PES)显着提高了环氧树脂体系的韧性。所提出的方法可以扩展到其他树脂系统组成优化。
更新日期:2020-09-01
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