在N{\displaystyle N}4Su+C2{\displaystyle C}a3Πu的全球潜在能量表面上,特定状态的分离动力学:机器学习驱动的分子模拟
Jia-Rui Zhang1, Hong Zhang2, Xin-Lu Cheng1
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
使用分子动力学和机器学习模拟N + C2的碰撞诱导解离. 振动刺激显著影响解离,使得高超音速航空应用的准确预测成为可能.
科学领域:
- 物理化学
- 计算化学
- 航空航天工程
背景情况:
- 在热保护系统中的超音速辐射加热模型中,N+C2的解离动态至关重要.
- 之前的研究受限于计算限制,
- 了解这些动态对于设计先进的航空材料和系统至关重要.
研究的目的:
- 系统地研究N + C2碰撞诱导解离 (CID) 过程.
- 开发一种计算效率高的方法来预测分离截面和速率系数.
- 创建一个高质量的数据库来建模非平衡的超音速流.
主要方法:
- 在全球12A"潜在能量表面上使用了50,000个准经典轨迹 (QCT) 的分子动力学模拟.
- 集成的QCT模拟与基因算法优化的神经网络用于机器学习 (ML) 预测.
- 在广泛的温度范围 (100020000 K) 中计算了特定状态的分离截面 (CS) 和热速系数.
主要成果:
- 振动激发被确定为分裂动态的主要因素,降低能量障碍.
- 对于特定状态的离散系数和速率系数,ML框架实现了99%的预测准确度 (R2=0.99).
- 与直接QCT计算相比,计算成本降低了三倍.
结论:
- 结合分子动力学和机器学习方法有效生成N + C2解离的综合数据集.
- 这项研究提供了高质量的数据库,对于准确的非平衡超音速流量建模至关重要.
- 突出了机器学习在加速反应分子动力学模拟方面的重大优势.
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