4 Carlo direct simulation of rotational relaxation of diatomic molecules using classical trajectory calculations: Nitrogen shock wave
4 Carlo direct simulation of rotational relaxation of diatomic molecules using classical trajectory calculations: Nitrogen shock wave
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4 使用经典轨迹计算卡罗直接模拟双原子分子的旋转弛豫：氮冲击波
DOI：
10.1063/1.869462
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发表时间：
1997
影响因子：
4.6
通讯作者：
K. Koura
中科院分区：
文献类型：
--
作者：
K. Koura
为了精确和真实地模拟双原子分子的转动弛豫，将直接模拟蒙特卡罗（DSMC）方法与经典轨道计算（CTC）相结合，对两个刚性双原子分子的全三维碰撞进行了模拟.利用扩展的莫尔斯势和Lennard-Jones势，模拟了氮原子在一个孤立单胞中在宽温度范围内的转动弛豫，研究了零碰撞技术的CTC-DSMC方法.虽然两种势的结果几乎相同，但推广的莫尔斯势比推广的Lennard-Jones势在CTC-DSMC方法中更有效。采用扩展的莫尔斯势的CTC-DSMC方法，模拟了氮气通过低马赫数和高马赫数激波时的旋转弛豫。利用已有的势参数值得到的CTC-DSMC结果与Robben和塔尔博特的实验结果吻合较好。
For accurate and realistic simulations of the rotational relaxation of diatomic molecules, the direct simulation Monte Carlo (DSMC) method is coupled with the classical trajectory calculations (CTC) for full three-dimensional collisions of two rigid diatomic molecules. The CTC-DSMC method with the null-collision technique is examined by simulating the rotational relaxation of nitrogen in an isolated cell over a wide range of temperature using the extended Morse and Lennard-Jones potentials. Although both the potentials yield almost the same results, the extended Morse potential is more efficient than the extended Lennard-Jones potential for use in the CTC-DSMC method. The CTC-DSMC method with the extended Morse potential is applied to the simulation of the rotational relaxation of nitrogen through low and high Mach number shock waves. The CTC-DSMC results obtained using available values of the potential parameters agree well with the experimental results of Robben and Talbot.