作为碳化程度的函数,研究烧化树脂的结构-性质相关性
Ivan Gallegos1, Vikas Varshney2, Josh Kemppainen1
1Michigan Technological University 1400 Townsend Dr Houghton MI 49931 USA igallego@mtu.edu.
Nanoscale advances
|January 29, 2025
概括
原子模型模拟碳-碳复合物热解,揭示了减少的自由体积和环结构如何增强热力学性能. 这种方法有助于优化用于极端环境的先进材料.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 航空航天工程 航空航天工程
背景情况:
- 碳-碳 (C / C) 复合材料为高速飞行和重返太空提供了出色的热和机械性能.
- 由于极端的实验条件,在C/C复合物热解过程中量化性能演变具有挑战性.
- 了解结构-属性关系对于优化C/C复合性能至关重要.
研究的目的:
- 开发和验证一个原子化建模方法来模拟酸树脂的热解.
- 在模拟热解过程中跟踪热力学特性和结构特征的演变.
- 为了在正在发展的碳状矩阵中建立结构-属性相关性.
主要方法:
- 原子模拟被用来建模一个交联的树脂的热解.
- 计算了燃烧产量和质量密度,并将其与实验数据进行比较,用于模型验证.
- 扬的模量,收益应力,波松比率和导热率在各种热解阶段被计算出来.
主要成果:
- 原子模型准确地预测了碳产量和质量密度,证实了它的预测能力.
- 热力学特性 (斯模量,屈服应力,波桑比率) 随着热解而增加.
- 热导率受到碳环结构的转变的影响,异性异性随着芳香对齐而增加.
结论:
- 减少的分数自由体积和增加的密度显著提高了溶过程中基的热力学特性.
- 碳环的形成和转变,特别是六环环,对热导率产生了重大影响.
- 经过验证的原子模型对于多尺度工艺建模至关重要,以优化下一代C/C复合材料.
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