冲击灵敏性的语法:一个增量理论
Sergey V Bondarchuk1, Zhixiang Zhang2,3, Chao Chen2,3
1Department of Chemistry and Nanomaterials Science, The Bohdan Khmelnytsky National University of Cherkasy, blvd. Shevchenko 81, 18031 Cherkasy, Ukraine.
The journal of physical chemistry. A
|December 1, 2023
概括
这项研究引入了一种新的方法,利用结构特征预测爆炸性冲击灵敏度. 该方法根据分子结构量化撞击高度 (h50),为实验测试提供了可计算的替代方案.
科学领域:
- 计算化学的计算化学
- 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.
背景情况:
- 冲击灵敏度是能量材料的关键安全参数.
- 现有的量化冲击灵敏度的方法通常依赖于广泛的实验测试.
- 对于冲击灵敏度的预测模型是必要的,以加快材料发现和安全评估.
研究的目的:
- 开发和验证一个定量结构-属性关系 (QSPR) 模型,用于预测能量材料的冲击灵敏度.
- 引入基于分子结构特征的二阶增量方法来预测撞击高度 (h50).
- 用计算方法证明使用冲击灵敏度计算的可行性.
主要方法:
- 开发一种二次增量方法,将分子结构增量与冲击高度 (h50) 相对应.
- 利用450种能量材料 (化合物,过氧化物,富盐,异环) 的大型数据集进行模型开发.
- 采用基于机器的回归分析,包括遗传函数近似,多重线性回归和人工神经网络,用于验证.
主要成果:
- 拟议的增量方法与实验撞击高度 (h50) 值有明显的相关性.
- 在训练组中达到0.56的R2值,在测试组中达到0.63的R2值,相应的RMSE为12.5 J和18.8 J.
- 通过扩大结构增量和精炼系数的数量,可以提高模型的准确性.
结论:
- 开发的二级增量方法提供了一种可靠和可计算的方法来预测能量材料的冲击灵敏度.
- 这种方法显著提高了对冲击灵敏现象的理解.
- 该方法允许使用基本的计算工具计算冲击灵敏度,减少了对广泛实验的需求.
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