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51.
用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1~ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1~ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多 相似文献
52.
Hong‐Qing Wang Zhao‐Jie Liu Li‐Min Yang Ming‐Wu Ding 《Journal of heterocyclic chemistry》2004,41(3):393-397
A series of new 1H‐pyrazolo[3,4‐d]pyrimidin‐4(5H)‐one Derivatives 5 has been designed and regio‐selectively synthesized via a tandem aza‐Wittig reaction. The structures of all compounds prepared have been confirmed by 1H NMR, IR, EI‐MS spectroscopy and elemental analyses. The results of preliminary bioassay indicate that most compounds 5 possess an inhibition effect against Botrytis cinereapers and Pyricularia oryzae at the concentration of 50 mg/L. 相似文献
53.
在加热妒内,由于高温及重力作用,板坯两端的悬臂将产生下桡变形。悬臂越长,下桡将越大,导致悬臂下桡部分与出口端墙相碰,影响出料而造成事故。本文对加热炉内板坯的下桡变形进行了分析计算。首先,建立了板坯的二维非稳态导热模型并用有限差分法计算了炉内板坯随时间的温度变化;然后建立了板坯悬臂粘塑性变形模型,用有限元法计算了高温条件下由重力引起的悬臂的下桡变形。由此理论模型计算出的板坯抽出温度与悬臂端下桡量与实测结果吻合良好,说明该理论模型及模型计算方法是正确的,可用于对装钢生产进行指导。 相似文献
54.
1689-nm diode lasers used in medical apparatus have been fabricated and characterized. The lasers had pnpn InP current confinement structure, and the active region consisted of 5 pairs of InGaAs quantum wells and InGaAsP barriers. 相似文献
55.
Chongyu Mei Junqiao Ding Bing Yao Yanxiang Cheng Zhiyuan Xie Yanhou Geng Lixiang Wang 《Journal of polymer science. Part A, Polymer chemistry》2007,45(9):1746-1757
Two orange phosphorescent iridium complex monomers, 9‐hexyl‐9‐(iridium (III)bis(2‐(4′‐fluorophenyl)‐4‐phenylquinoline‐N,C2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐PIr) and 9‐hexyl‐9‐(iridium(III)bis(2‐(4′‐fluorophenyl)‐4‐methylquinoline‐N,C2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐MIr), were successfully synthesized. The Suzuki polycondensation of 2,7‐bis(trimethylene boronate)‐9,9‐dioctylfluorene with 2,7‐dibromo‐9,9‐dioctylfluorene and Br‐PIr or Br‐MIr afforded two series of copolymers, PIrPFs and MIrPFs, in good yields, in which the concentrations of the phosphorescent moieties were kept small (0.5–3 mol % feed ratio) to realize incomplete energy transfer. The photoluminescence (PL) of the copolymers showed blue‐ and orange‐emission peaks. A white‐light‐emitting diode with a configuration of indium tin oxide/poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate)/PIr05PF (0.5 mol % feed ratio of Br‐PIr)/Ca/Al exhibited a luminous efficiency of 4.49 cd/A and a power efficiency of 2.35 lm/W at 6.0 V with Commission Internationale de L'Eclairage (CIE) coordinates of (0.46, 0.33). The CIE coordinates were improved to (0.34, 0.33) when copolymer MIr10PF (1.0 mol % feed ratio of Br‐MIr) was employed as the white‐emissive layer. The strong orange emission in the electroluminescence spectra in comparison with PL for these kinds of polymers was attributed to the additional contribution of charge trapping in the phosphorescent dopants. © 2007 Wiley Periodicals, Inc. JPolym Sci Part A: Polym Chem 45: 1746–1757, 2007 相似文献
56.
本文描述了用膜吸收法测量激光等离子体辐射温度空间分布的原理和方法给出了柱形缝靶轴向辐射温度随空间位置变化的特征,对测量结果进行了分析讨论。 相似文献
57.
58.
The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper,
the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer
Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of
entropy to surface tension of grain boundary can be ignored.
The project supported by the National Natural Science Foundation of China and the Science Foundation of Chinese Academy of
Sciences. 相似文献
59.
60.
Guosong Wu Xiaoqin Zeng Wenbin Ding Xingwu Guo Shoushan Yao 《Applied Surface Science》2006,252(20):7422-7429
Ceramic thin films have been widely used to protect the metal substrate as coatings in the past years. In order to improve the poor corrosion resistance of AZ31 magnesium alloy, the study in this paper used the electron beam evaporation method to prepare ceramic PVD films on its surface with TiO2 and Al2O3 as donors, respectively. Atomic force microscopy (AFM), scanning electron microscope (SEM), energy dispersive X-ray spectrometer (EDS), Auger electron spectroscopy (AES) and X-ray diffraction (XRD) were used to investigate the surface morphology, composition and microstructure of the thin films. Both films deposited on AZ31 took on compact top surface morphologies and grew as amorphous structures on substrate. AES test not only showed that films compositions deviated the standard stoichiometric ratios, but also found that element Mg diffused into films and existed as magnesium oxide in the TiOx film as well as the AlOx film. In the electrochemical corrosion test, the AlOx coating on AZ31 exhibited the largest electrochemical impedance in a 3.5% NaCl solution. But it did not show better corrosion resistance than others for the poorer adhesion. Even if its thickness was small, the TiOx coating on AZ31 exhibited the best corrosion resistance in this study. According to the observation and analysis, the damage of these films on AZ31 in aggressive solutions was mainly due to the existence of pores, microcracks, vacancies and poor adhesion between coating and substrate. 相似文献