The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311＋＋G^＊＊ level. Two possible transition states were theoretically predicted and ve...The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311＋＋G^＊＊ level. Two possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates （IRC）. Furthermore, the related reaction barriers were evaluated by single point energy at the MP2/6-311＋＋G^＊＊ level with zero point vibration correction of DFT method. Thus, it is concluded that the isomerization might go through two pathways.展开更多
This study presents a laser-sheet imaging technique to measure the water surface of free overfalls with plunge pool. Varying the plunge pool length of a constant approach discharge created skimming, periodic oscillato...This study presents a laser-sheet imaging technique to measure the water surface of free overfalls with plunge pool. Varying the plunge pool length of a constant approach discharge created skimming, periodic oscillatory, and nappe flows. This study analyzes the resulting oscillating water surfaces and temporal variations of water stages at particular positions in the periodic oscillatory flow condition. The oscillation period and amplitude of temporal water stage variation were determined by directly measuring the time interval and water stage differences in water stage variations, respectively. The plunge pool length and air pocket characteristics seriously affected the periodic oscillatory flow. The oscillation period increased as the plunge pool length increased. On the other hand, the water stage amplitude decreased sharply when the plunge pool exceeded a specific length. The absence of an air pocket beneath the falling nappe significantly increased the oscillation period and decreased the water stage amplitude. This study investigates water surface oscillation in the plunge pool and the upstream side of the drop. However, the mean end depth of a periodic oscillatory flow with an air pocket is also applicable to discharge estimation using the end depth method.展开更多
基金Supported by the Foundation of Education Committee of Liaoning Province (No. 990321076)
文摘The mechanism and related reaction paths in the hydroisomerization of n-pentane were studied by DFT calculations at the B3LYP/6-311＋＋G^＊＊ level. Two possible transition states were theoretically predicted and verified by the vibration frequency analysis as well as the calculations of intrinsic reaction coordinates （IRC）. Furthermore, the related reaction barriers were evaluated by single point energy at the MP2/6-311＋＋G^＊＊ level with zero point vibration correction of DFT method. Thus, it is concluded that the isomerization might go through two pathways.
文摘This study presents a laser-sheet imaging technique to measure the water surface of free overfalls with plunge pool. Varying the plunge pool length of a constant approach discharge created skimming, periodic oscillatory, and nappe flows. This study analyzes the resulting oscillating water surfaces and temporal variations of water stages at particular positions in the periodic oscillatory flow condition. The oscillation period and amplitude of temporal water stage variation were determined by directly measuring the time interval and water stage differences in water stage variations, respectively. The plunge pool length and air pocket characteristics seriously affected the periodic oscillatory flow. The oscillation period increased as the plunge pool length increased. On the other hand, the water stage amplitude decreased sharply when the plunge pool exceeded a specific length. The absence of an air pocket beneath the falling nappe significantly increased the oscillation period and decreased the water stage amplitude. This study investigates water surface oscillation in the plunge pool and the upstream side of the drop. However, the mean end depth of a periodic oscillatory flow with an air pocket is also applicable to discharge estimation using the end depth method.
