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首页> 外文期刊>RSC Advances >Yields of H-2 and hydrated electrons in low-LET radiolysis of water determined by Monte Carlo track chemistry simulations using phenol/N2O aqueous solutions up to 350 degrees C
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Yields of H-2 and hydrated electrons in low-LET radiolysis of water determined by Monte Carlo track chemistry simulations using phenol/N2O aqueous solutions up to 350 degrees C

机译：通过使用高达350°C的苯酚/ N2O水溶液的Monte Carlo轨道化学模拟确定的低LET放射水分解中H-2和水合电子的产率

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摘要

The effect of temperature on the yields of H-2 and hydrated electrons (e(aq)(-)) in the low linear energy transfer (LET) radiolysis of liquid water has been modeled by Monte Carlo track chemistry simulations using phenol/N2O aqueous solutions from 25 up to 350 degrees C. N2O was used to scavenge e(aq)(-) and H-center dot atoms formed in spurs giving N-2 as a product. The primary aim of this work is to elucidate the main factors that account for the anomalous increase in the H-2 yield with temperature. Comparing our calculated H-2 and N-2 yields with experiments led us to re-evaluate certain parameters involved in radiolysis, such as the H-/H2O dissociative electron attachment (DEA) cross section and its variation with temperature. Most importantly, we found that the prompt DEA process largely dominates the temperature dependence of the primary yield of H-2 over most of the temperature range considered. Unlike what has been proposed by some authors in the literature, our simulations showed that the oxidation of water by H-center dot atoms contributes only similar to 12% of the total g(H-2) at 350 degrees C and is thus insufficient to quantitatively explain, by itself, the increase in g(H-2) with temperature that is observed experimentally above 200 degrees C.
机译：温度对液态水的低线性能量转移（LET）辐射分解中H-2和水合电子（e（aq）（-））的产率的影响已通过使用苯酚/ N2O水溶液的Monte Carlo轨道化学模拟来建模溶液的温度从25到350摄氏度。N2O用于清除杂散中形成的e（aq）（-）和H中心点原子，得到N-2作为产物。这项工作的主要目的是阐明导致H-2产量随温度异常增加的主要因素。将我们计算出的H-2和N-2产率与实验进行比较，使我们重新评估了涉及放射分解的某些参数，例如H- / H2O离解电子附着（DEA）截面及其随温度的变化。最重要的是，我们发现，在考虑的大多数温度范围内，迅速的DEA过程在很大程度上取决于H-2初级产率的温度依赖性。与一些作者在文献中提出的方法不同，我们的模拟表明，H中心点原子对水的氧化仅在350摄氏度下占总g（H-2）的12％，因此不足以单独定量地解释了在200摄氏度以上实验观察到的温度下g（H-2）的增加。

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