| Summary: | 碩士 === 國立臺灣師範大學 === 化學系 === 104 === It is noticed that supercritical fluid can play a special role in chemical reaction as solvent. Supercritical water becomes important role in manufacturing 4th generation nuclear power reactor. However, we still lack the knowledge of supercritical water due to the high temperature and high pressure. For example, it was consensus that supercritical fluid is homogeneous. Some works imply that supercritical water is heterogeneous. In this article, we reveal some property of supercritical water through theoretical calculation. With molecular dynamics, we would like to analyze the special distribution and the infrared-radiation (IR) spectrum for supercritical water.
Beginning with small amount of water molecule, we simulate water in vacuum. With the increase of the number of water molecule, it indicates that hydrogen bonding has strong effect on high frequency intensity which is overtone in IR spectrum. The overtone is relatively significant in supercritical water. According to the simulation with more number of water, we analyze the special distribution of water molecule in supercritical water. There is a large amount of small water cluster. It implies that the obvious overtone signal is caused by the small water cluster in supercritical water.
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