在中性和氧气中,三体碰撞诱导的再组合的准经典轨迹分析
Eric C Geistfeld1, Erik Torres1, Thomas Schwartzentruber1
1Department of Aerospace Engineering and Mechanics, University of Minnesota Minneapolis, Minneapolis, Minnesota 55455, USA.
我们开发了一个模拟框架来模拟原子/二原子重组. 长寿命的碰撞很罕见,但我们的模型准确地预测了重组率,甚至远离平衡.
科学领域:
- 化学动力学 化学动力学
- 计算物理学的计算物理.
- 大气中的化学成分
背景情况:
- 原子/二原子重组对于理解高温气体动态至关重要.
- 现有的模型通常依赖于详细平衡的原则,限制了它们在非平衡条件下的适用性.
研究的目的:
- 开发一种新的模拟框架,用于模拟O/O2和N/N2混合物中的三体碰撞和气相再组合.
- 为了研究二进制碰撞生命周期在三体重组过程中的作用.
- 在不假定详细平衡的情况下计算再组合速率常数和产品能量分布.
主要方法:
- 用近古典轨迹方法进行模拟.
- 根据二进制碰撞寿命制定了一个三体碰撞速率常数.
- 通过在二进制碰撞生命周期内采样第三体到达时间来初始化三体碰撞.
主要成果:
- 观察到长期存在的二进制原子-二原子碰撞,尽管发现很罕见.
- 重组产品能量和重组概率的计算分布.
- 重组速率常数处于详细平衡预测的数量级范围内.
结论:
- 开发的模拟框架准确地模拟了重组率,而无需调用详细的平衡.
- 该框架适用于在远离平衡的条件下研究再组合.
- 虽然可以观察到二进制碰撞的寿命,但在研究的冲击加热空气条件下不会主导再组合.
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