用深度神经网络,激活能量和激活度来分析缓慢加热速度的聚乙烯醇TGA数据
Abdulrazak Jinadu Otaru1, Zaid Abdulhamid Alhulaybi Albin Zaid2
1Department of Chemical Engineering, College of Engineering, King Faisal University, Al Ahsa, 31982, Saudi Arabia. aotaru@kfu.edu.sa.
Scientific reports
|October 30, 2025
概括
这项研究增强了深度神经网络 (DNN) 模型,通过包括降解时间来分析聚乙烯醇 (PVA) 热分解. 改进的DNN准确地预测实验数据,并提供像激活能量这样的动力参数.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- 深度神经网络 (DNN) 为复杂的物质过程提供了先进的建模功能.
- 了解聚合物如聚乙烯醇 (PVA) 的热分解动力学对于材料设计至关重要.
- 之前的DNN模型需要改进,以提高材料降解预测的准确性.
研究的目的:
- 通过将降解时间纳入其功能集来增强先前开发的DNN模型.
- 在低加热速度下进行PVA热分解的热运动分析.
- 准确估计PVA的激活能量和激活度.
主要方法:
- 修改了DNN模型,将降解时间,温度和加热速率作为输入.
- 实施技术以防止过度装配,包括学习率调整,数据增强,扩展培训和提前终止.
- 使用弗林-沃尔-奥扎瓦 (FWO) 和基辛格-阿卡希拉-苏诺斯 (KAS) 无模型方程进行动力分析.
主要成果:
- 优化的DNN架构 (两个隐藏层,八个神经元) 与实验数据实现了密切对齐.
- 参数灵敏度排名确定了加热速度,时间和降解温度作为关键因素.
- 估计的平均激活能量为64.6±3.2 kJ·mol−1 (FWO) 和58.8±2.9 kJ·mol−1 (KAS).
- 积极的激活度 (25.4-102.0 kJ·mol−1) 证实了反应的内热性质.
结论:
- 增强的DNN模型准确地预测了PVA的热分解,整合了动力参数.
- 热运动分析为PVA降解机制提供了宝贵的见解.
- 这种方法可以帮助制造商设计具有定制性质的基于PVA的先进材料.
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