Tungsten (W) is a primary candidate for plasma facing materials (PFM) for future fusion devices. The interaction between hydrogen (H) and vacancy (V) is the key for understanding many material behaviors under irradiation. Therefore, it is necessary to study carefully the kinetic process between H and W vacancy. In this work, the dynamical parameters, including effective capture radii (ECRs) and dissociation coefficients, for various trapping and dissociation processes (VH_x + H⇌VH_x+1), have been investigated using an ingenious method based on molecular dynamics (MD) simulations. It was found that the parameters are dependent not only on the reaction types but also on the temperatures. The ECRs decrease gradually as the increase of the trapped H atoms in the W vacancy, and decrease roughly with increasing temperature for T < 1200 K. The dissociation energies decrease gradually as the increase of the trapped H atoms in the W vacancy. The evolution of concentration of the trapped H atoms in W vacancy was investigated by coupling the trapping process and dissociation process and using the dynamical parameters calculated by the MD simulations. The H retention in W obviously depends on the state of trapping sites and the temperatures. These results should be potentially applicable for the long-term simulation methods such as kinetic Monte Carlo (KMC) and rate theory (RT) models.

钨（W）是面向未来聚变设备的面向等离子体的材料（PFM）的主要候选材料。氢（H）和空位（V）之间的相互作用是理解辐射下许多材料行为的关键。因此，有必要仔细研究H和W空位之间的动力学过程。在这项工作中，动力学参数，包括有效的捕获半径（的ECR）和解离系数，关于各种捕集和离解过程（VH _X  +H⇌VH _{X 1}），已使用基于分子动力学（MD）模拟的巧妙方法进行了研究。发现参数不仅取决于反应类型，而且还取决于温度。随着W空位中俘获的H原子的增加，ECR逐渐减小，而随着T温度的升高，其ECR随温度的升高而大致降低。 <1200K。随着W空位中俘获的H原子的增加，解离能逐渐降低。通过耦合俘获过程和解离过程，并使用通过MD模拟计算的动力学参数，研究了W空位中被俘获的H原子浓度的演变。W中的H保留显然取决于俘获位点的状态和温度。这些结果应可能适用于长期模拟方法，例如动力学蒙特卡洛（KMC）和速率理论（RT）模型。