交联快速固化环氧树脂热固性材料：实验与计算建模及仿真研究

Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study.

作者信息

Al-Qatatsheh Ahmed, Capricho Jaworski C, Raiteri Paolo, Juodkazis Saulius, Salim Nisa, Hameed Nishar

机构信息

School of Engineering, Swinburne University of Technology, Melbourne, VIC 3122, Australia.

School of Molecular and Life Sciences, Faculty of Science and Engineering, Curtin University, Perth, WA 6845, Australia.

出版信息

Polymers (Basel). 2023 Mar 6;15(5):1325. doi: 10.3390/polym15051325.

DOI:10.3390/polym15051325

PMID:36904565

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10007365/

Abstract

The power of computational modeling and simulation for establishing clear links between materials' intrinsic properties and their atomic structure has more and more increased the demand for reliable and reproducible protocols. Despite this increased demand, no one approach can provide reliable and reproducible outcomes to predict the properties of novel materials, particularly rapidly cured epoxy-resins with additives. This study introduces the first computational modeling and simulation protocol for crosslinking rapidly cured epoxy resin thermosets based on solvate ionic liquid (SIL). The protocol combines several modeling approaches, including quantum mechanics (QMs) and molecular dynamics (MDs). Furthermore, it insightfully provides a wide range of thermo-mechanical, chemical, and mechano-chemical properties, which agree with experimental data.

摘要

计算建模与模拟在建立材料固有特性与其原子结构之间明确联系方面的能力，越来越多地增加了对可靠且可重复方案的需求。尽管有这种不断增加的需求，但没有一种方法能够提供可靠且可重复的结果来预测新型材料的性能，尤其是含有添加剂的快速固化环氧树脂。本研究介绍了首个基于溶剂化离子液体（SIL）对快速固化环氧树脂热固性材料进行交联的计算建模与模拟方案。该方案结合了多种建模方法，包括量子力学（QMs）和分子动力学（MDs）。此外，它还深刻地提供了广泛的热机械、化学和机械化学性质，这些性质与实验数据相符。