To perform the neutral‐transport simulation with processes in which hydrogen molecules contribute to the reaction such as molecular assisted recombination, the parameters of emitted neutral particles at the wall such as the energy distributions and the form (atom or molecule) of emitted neutral particles are necessary as a boundary condition of the calculation. Therefore, in order to provide information of recycled hydrogen on the divertor to neutral‐transport code, molecular dynamics simulation of a hydrogen atom injection into a carbon material is performed to obtain the distributions of emission angle and translational energy of emitted hydrogen atoms and molecules. The distributions of rotational and vibrational energies are also investigated in the case of molecular hydrogen emission. Moreover, the quantum rotational state J, and vibrational state v are estimated from the classical value obtained by the simulation.

中文翻译：

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大型螺旋装置中碳迁移器中性迁移分析的氢循环分子动力学模拟模型

为了利用分子参与重组的氢分子参与反应的过程进行中性传输模拟，需要在壁上发射中性粒子的参数，例如能量分布和发射中性粒子的形式（原子或分子）作为计算的边界条件是必要的。因此，为了将分流器上的循环氢信息提供给中性传输代码，对注入碳材料的氢原子进行了分子动力学模拟，以获得了发射角的分布以及所发射氢原子和分子的平移能。在分子氢发射的情况下，还研究了旋转能和振动能的分布。而且，量子旋转态从模拟获得的经典值中估计出J和振动状态v。