Molecular Dynamics Simulation of Thermal Decomposition of Hydrogen

被引：0
|
作者：
A. V. Kudinov
Yu. A. Bogdanova
S. A. Gubin
机构：
[1] National Research Nuclear University MEPhI (Moscow Engineering Physics Institute),
来源：
Physics of Atomic Nuclei | 2019年 / 82卷
关键词：
hydrogen; thermal decomposition; molecular dynamics simulation; ReaxFF reaction force field;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The molecular dynamics method was used for simulation of thermal decomposition of hydrogen molecules. As a test substances, we used liquid hydrogen. Interaction between hydrogen molecules in the system was described by the ReaxFF potential force field (2008). We show the time dependences of change in the amount of decomposition products. The activation energy of the reaction of hydrogen dissociation is calculated, which is in good agreement with the results by other authors and the reference literature.
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收藏
页码：1486 / 1489
页数：3
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