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本文采用分子动力学方法模拟在常温常压下(1atm,298K)和在压水堆环境下(155atm,626K),水分子数为256,联氨(N2H4)分子数为0,25,50,75等不同数目时,水和联氨粒子系统的动力性质和微观结构.同时探讨了联氨分子的引入对水中溶解氧的影响.从模拟结果可知,在常温常压下,当联氨的分子数为0,25,50,75时,粒子系统的均方位移会随联氨分子数的增加而增加;联氨分子数为0与为25,50,75比较时会少一个数量级;压水堆环境下,联氨分子数为50时的均方位移比常温常压下高出约4倍,但粒子系统的均方位移不随联氨的分子数增加而增加;联氨分子数为50时的均方位移高于分子数为25和75时的均方位移.此外,粒子系统的微观结构,从径向分布函数看,在常温常压下也会随着联氨分子浓度的增加而增加,这与联氨容易和水反应生成水合联氨的实际情况相符,而在压水堆环境下,联氨分子数为25,50与为0的水比较,径向分布均不会有大的变化,而分子数为75时会出现明显的增加.模拟数据表明,加入压水堆中的联氨对水中的溶解氧有明显的抑制作用,但并不是联氨的浓度越浓抑制作用就越强.对这种现象及其原因进行了较为全面的揭示.
In this paper, molecular dynamics simulations were used to simulate the water molecules with the number of molecules of 256 and N2H4 at room temperature and pressure (1atm, 298K) and under PWR (155atm, 626K) 75 and other different numbers, the dynamic properties and microstructure of water and hydrazine particle system are discussed.At the same time, the effect of hydrazine molecules on the dissolved oxygen in water is discussed.From the simulation results, we can see that under the normal temperature and pressure, When the number of hydrazine molecules is 0, 25, 50, and 75, the mean square displacement of the particle system will increase with the increase of the number of hydrazine molecules. When the number of hydrazine molecules is 0, it will be an order of magnitude less than that of 25, In the heap environment, the mean square displacement of the hydrazine molecule is about 4 times higher than that under normal temperature and pressure, but the mean square displacement of the particle system does not increase with the increase of the molecular number of the hydrazine molecule. When the hydrazine molecule number is 50 The mean square displacement is higher than the mean square displacement when the number of molecules is 25 and 75. In addition, the microstructure of the particle system, viewed from the radial distribution function, also increases with the increase of the hydrazine molecular concentration under normal temperature and pressure , Which is consistent with the fact that hydrazine easily reacts with water to form hydrazine hydrate. However, in the pressurized water reactor environment, the number of hydrazine molecules is 25, 50 and 0 Of the water, the radial distribution will not have a big change, and the number of molecules will increase significantly when the number of 75. Simulation data show that adding hydrazine in pressurized water reactor on the dissolved oxygen in water significantly inhibited, However, the stronger the inhibitory effect, the stronger the concentration of hydrazine, and the more comprehensive the revelation of this phenomenon and its causes.