压水堆严重事故下氢气生成机理研究
首发时间:2010-02-17
摘要:研究压水堆核电站严重事故下氢气生成反应的微观机理,是从微观上研究氢气行为,提出控制氢气生成措施的基础。本文采用量子化学理论,应用量子化学软件包Gaussian03,在B3LYP/6-311++G(d,p)理论模型上研究了压水堆严重事故下铬与水蒸汽反应的微观机理,并计算反应速率常数。计算结果表明,铬水反应是由两个基元反应组成的总包反应,第二个基元反应的正反应速率常数较小,是铬水反应的速控步。在微观上研究控制氢气生成的措施应从第二个基元反应入手。
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Study on the reaction mechanism of hydrogen generation in severe accidents for PWR
Abstract:The reaction mechanisms on hydrogen generation are the base to study the hydrogen behavior and table a proposal for controlling hydrogen generation in severe accidents for the pressure water reactor (PWR) plants. The quantum chemistry software Gaussian03 was used to study reaction mechanism of chromium with water at B3LYP/6-311++G(d, p) theory level. The rate constants were also calculated. The results show that reaction of chromium with water is an overall reaction, including two elementary reactions. The reaction rate is determined by the second elementary reaction because of its slower forward rate constant. The second elementary reaction should be the key elementary reaction to control hydrogen generation.
Keywords: PWR severe accident hydrogen reaction of chromium and water reaction mechanism
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No.4020531985712663****
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