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摘要
In this paper, molecular dynamics is used to simulate dynamic properties and micro-structure of the water-hydrogen particle system under various conditions: 1 atm, 293 K; pressurized water reactor (PWR) environment of 155 atm, 626 K: the number of water molecules of 256, numbers of hydrogen (H-2) molecules of 0, 25, 50, 75 and 100, and the mean square displacement (MSD) in the particle system increases with the number of particles of the hydrogen increasing. Under the PWR environment, with hydrogen molecule number being 75, the MSD is about 6 times higher than that in chamber ambient. At the same time, under such a condition, the MSD of particle system increases 131.8829% higher than that in the case of the number being 0. In addition, the micro-structure of particle systems, from the view of the radial distribution functions (RDF), increase with the increase of concentration of hydrogen in chamber ambient, which coincides with the fact that the hydrogen dissolution in water increases the particle density around oxygen ions at nomal temperature and normal pressure. While in the PWR environment, the radial distributions Of the water with the numbers of hydrogen molecules of 75, 50, 25 and 0 have no big change, but the radial distribution with the number of hydrogen molecules of 100 increases significantly and it is 22.0048% higher than that in the case of the number being 0. It can be seen from simulation data that hydrogen added to PWR significantly inhibits the oxygen dissolution in water. This phenomenon and its cause are revealed comprehensively in this paper.
- 出版日期2012-3
- 单位四川大学; 绵阳师范学院
