协价功能化对在/石墨烯纳米复合体接口的热传输的影响
Xuehong Wu1,2, Xufeng Lang1, Zhijuan Chang3
1School of Energy and Power Engineering, Zhengzhou University of Light Industry, Zhengzhou, Henan 450002, China.
ACS omega
|May 5, 2025
概括
在石墨烯上植入长链,通过改善界面传热,显著提高了石墨烯复合材料的导热性. 较长的链条显示出更大的热导率改善.
科学领域:
- 材料科学 材料科学 材料科学
- 纳米技术 纳米技术
- 计算化学计算化学
背景情况:
- 抛/石墨烯复合材料是热能存储的有希望的相变材料.
- 低的界面传热效率阻碍了它们的总体导热率 (TC).
- 石墨烯功能化提供了一种提高界面热性质的策略.
研究的目的:
- 研究各种功能组对石墨烯对/石墨烯复合材料界面热导率 (ITC) 和整体热导率 (OTC) 的影响.
- 探索基链长度和热传输特性之间的关系.
- 使用模拟数据预测功能化石墨烯/石墨烯复合物的TC.
主要方法:
- 使用了不平衡分子动力学 (NEMD) 模拟.
- 计算了接口热导电性 (ITC) 和整体热导电性 (OTC).
- 进行了声声密度状态 (PDOS) 分析.
- 有效介质理论 (EMT) 用于TC预测.
主要成果:
- 基函数组显著改善ITC和OTC,随着链条长度的增加,增强效果会增加.
- -C7H15 (heptyl) 接种在特定密度下增加了ITC128%和OTC34%.
- 基 (-OH) 和基 (-COOH) 组显示微小的改善或减少OTC.
- PDOS分析表明,具有较长基链的优越界面热合.
结论:
- 长链基功能化是一种有效的策略,可以增强抛/石墨烯复合材料的导热性.
- 选择功能组及其链条长度对界面热传输产生了重大影响.
- 这项研究为设计高性能热能储能材料提供了宝贵的见解.
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