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甘草酸太赫兹振动模式的量子化学计算
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作者 燕芳 刘成毫 +1 位作者 王志春 李伟 《光谱学与光谱分析》 SCIE EI CAS CSCD 北大核心 2020年第6期1780-1784,共5页
传统鉴别法和现代鉴别法是目前我国中草药检测领域的主要方法。传统鉴别方法虽因简便、成本低廉等优势在研究中被广泛采用,但鉴别准确度在一定程度上依赖于操作者是否具备丰富的药材知识和经验。随着光谱分析技术的发展,基于光谱分析技... 传统鉴别法和现代鉴别法是目前我国中草药检测领域的主要方法。传统鉴别方法虽因简便、成本低廉等优势在研究中被广泛采用,但鉴别准确度在一定程度上依赖于操作者是否具备丰富的药材知识和经验。随着光谱分析技术的发展,基于光谱分析技术的现代鉴别法逐渐走入人们的视野。理论及大量实验研究表明,中草药代谢物分子内振动模式及晶格的低频振动均发生在太赫兹波段,据此可以鉴别中草药中所含成分。甘草酸是甘草中的主要成分,选择甘草酸为研究对象,运用量子化学计算方法模拟甘草酸的太赫兹吸收谱,为甘草酸的太赫兹吸收特征匹配分子振动模式,此项工作对于深刻理解甘草酸分子内部各基团的相互作用与谱的形成机理十分必要。为了确保模拟结果的可靠性,需要建立甘草酸分子的初始构型,选择合适的计算方法进行结构优化和频率计算,最终获取甘草酸的太赫兹吸收谱数据。利用Gaussian09半经验理论的PM3算法计算得到甘草酸太赫兹特征吸收峰分别位于0.87,1.17,1.56与2.76 THz处,其中1.56 THz处的特征峰与参考文献中实验所测结果完全一致,验证了计算结果的可靠性。由于每个甘草酸分子中含有120个原子,体系庞大,在做振转模式分析时无法呈现其完整的结构,故采用甘草酸分子的平面结构代替立体结构进行太赫兹特征吸收峰的振转分析。分析表明,甘草酸分子的太赫兹特征吸收峰产生与含氧官能团以及碳环的振转有关,但主要是由甘草酸分子中的含氧官能团扭转形成的。 展开更多
关键词 甘草酸 量子化学 太赫兹吸收谱 半经验理论 振转模式
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Liquid Flow Characteristics inside Impeller Rotational Region of an Unbaffled Vessel Agitated with an Unsteadily Angularly Oscillating Impeller
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作者 Masanori Yoshida Keisuke Mikazuki +1 位作者 Kazuaki Yamagiwa Shuichi Tezura 《Journal of Chemistry and Chemical Engineering》 2011年第4期348-354,共7页
Characteristics of the liquid flow were studied in the impeller region for an unbaffied vessel agitated with an angularly oscillating impeller whose rotation proceeds while periodically reversing its direction at the ... Characteristics of the liquid flow were studied in the impeller region for an unbaffied vessel agitated with an angularly oscillating impeller whose rotation proceeds while periodically reversing its direction at the set angle, namely, rotating unsteadily with sinusoidal variation of the set amplitude. Measurement of the velocity of the liquid flow was performed, abreast of that of the torque of the shaft attached with the impeller. A disk turbine impeller with six flat blades was used in angular oscillation mode at the different amplitudes. The power characteristics were analyzed with the power number during one cycle of the angular oscillation consisting of a process for the impeller to stop and to reverse and that to rotate with a certain acceleration-deceleration in a uniform orientation. The power number in the process for the impeller to rotate exhibited slightly lower values compared with that of the identical design of impeller used in unidirectional rotation mode in a fully baffled vessel, being higher values in its process to stop and to reverse. Under such an operating condition in the amplitude, a time series of images was analyzed by particle tracking velocimetry (PTV) to characterize the fluctuation components of the velocities of the circumferential and radial flows inside the impeller rotational region. The impeller in its rotation process produced flows having a relatively large turbulence, independent of the amplitude condition. For the radial flow relating to the discharge flow, which contributes to transport of the turbulence throughout the vessel, operation at higher amplitude was clarified to be successful. 展开更多
关键词 Unbaffled agitated vessel unsteadily rotating impeller angular oscillation liquid flow impeller power
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