Abstract The presented work is devoted to the development of new approaches to simulating heterogeneous reactions of hydrogen dissociation and recombination during its interaction with the solid surface within the framework of the direct simulation Monte Carlo (DSMC) method. The DSMC algorithm including a two-step model of hydrogen dissociation is developed. A new technique for simulating heterogeneous reactions within the framework of the DSMC method is proposed, in which the reaction rate constant depends on the gas and surface temperature. The algorithm is verified on the example of a heated infinite tantalum wire placed in a hydrogen atmosphere. The influence of different approaches to simulating heterogeneous reactions on the flux of atomic hydrogen is studied. The results are compared with the results of simulation within the framework of the continuum approach. The developed approaches expand the possibilities of the DSMC method for the study of gas flows taking into account the influence of heterogeneous reactions.

中文翻译：

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钽表面氢的两步解离-复合的DSMC模拟

摘要 目前的工作致力于在直接模拟蒙特卡罗 (DSMC) 方法的框架内开发模拟氢解离和复合多相反应与固体表面相互作用的新方法。开发了包括氢解离两步模型的 DSMC 算法。提出了一种在 DSMC 方法框架内模拟多相反应的新技术，其中反应速率常数取决于气体和表面温度。该算法在放置在氢气气氛中的加热无限钽丝的示例中得到验证。研究了模拟多相反应的不同方法对原子氢通量的影响。将结果与连续统方法框架内的模拟结果进行比较。考虑到非均相反应的影响，所开发的方法扩展了 DSMC 方法研究气流的可能性。