分子动力学研究交联密度对DGEBF/DETDA环氧树脂热机械性能的影响
Molecular Dynamics Study to Predict Thermo-Mechanical Properties of DGEBF/DETDA Epoxy as a Function of Crosslinking Density
摘要：
环氧树脂广泛用于复合材料中，用于广泛的工程应用，包括飞机和航天器的结构部件。纤维增强环氧复合材料结构的加工需要仔细选择加热和冷却循环，以完全固化树脂并形成牢固的交联网络。为了充分优化加工参数以实现有效的环氧单体交联和最终产品的完整性，必须全面了解加工过程中环氧树脂机械性能的演变。由于这些性能作为固化程度的函数的完整实验表征是困难和耗时的，因此需要有效的计算预测工具。本研究的目的是开发一种经过实验验证的分子动力学（MD）建模方法，该方法结合了反作用力场，以准确预测作为固化度函数的环氧树脂的热机械性能。实验流变和机械测试用于验证MD模型，该模型随后用于预测质量密度、收缩率、弹性性能和屈服强度作为固化度的函数。结果表明，在交联过程中，每种物理和机械性能都有独特的演变。这些结果对未来的加工建模工作很重要。
英文摘要：
Epoxy resins are used extensively in composite materials for a wide range of engineering applications, including structural components of aircraft and spacecraft. The processing of fiber-reinforced epoxy composite structures requires carefully selected heating and cooling cycles to fully cure the resin and form strong crosslinked networks. To fully optimize the processing parameters for effective epoxy monomer crosslinking and final product integrity, the evolution of mechanical properties of epoxies during processing must be comprehensively understood. Because the full experimental characterization of these properties as a function of the degree of cure is difficult and time-consuming, efficient computational predictive tools are needed. The objective of this research is to develop an experimentally validated Molecular Dynamics (MD) modeling method, which incorporates a reactive force field, to accurately predict the thermo-mechanical properties of an epoxy resin as a function of the degree of cure. Experimental rheometric and mechanical testing are used to validate an MD model which is subsequently used to predict mass density, shrinkage, elastic properties, and yield strength as a function of the degree of cure. The results indicate that each of the physical and mechanical properties evolve uniquely during the crosslinking process. These results are important for future processing modeling efforts.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
