高性能,多组件环氧树脂模拟用于预测固化过程中的热力学性质演变.
Sagar Umesh Patil1, Josh Kemppainen1, Marianna Maiaru2
1Michigan Technological University, Houghton, MI USA.
Polymer journal
|May 9, 2025
概括
分子动力学模拟预测了航空航天复合材料的环氧热力学特性. 强力场影响精度,模拟必须使用处理温度以获得可靠的结果.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 聚合物科学 聚合物科学
背景情况:
- 高性能环氧系统对于航空航天结构复合材料至关重要.
- 了解热力学特性演变是最小化加工过程中的残余应力的关键.
- 多尺度过程建模需要准确的属性数据进行优化.
研究的目的:
- 使用分子动力学 (MD) 模拟来预测环氧气体的热力学特性.
- 为航空航天复合材料的工艺建模提供关键数据.
- 通过实验性比较验证MD建模协议.
主要方法:
- 利用分子动力学 (MD) 模拟来预测热力学特性作为治愈度的函数.
- 采用基于和摩尔斯键的力场用于机械性质预测.
- 在相关加工温度下进行交叉连接模拟.
- 应用多种分析方法来从MD数据中预测玻璃过渡温度 (Tg).
主要成果:
- 和莫尔斯电位产生了类似的机械性能,但由于交叉期能量,莫尔斯模拟在中间压力上失败了.
- 模拟温度显著影响收缩演变,需要在加工温度下进行模拟.
- 没有一种单一的分析方法显示出预测玻璃过渡温度的显著优势.
结论:
- MD模拟提供了优化环氧复合材料加工的重要数据.
- 经过验证的MD协议为准确的计算材料工程 (ICME) 提供了洞察力.
- 这些发现支持材料基因组倡议框架的材料开发.
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