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采用量子化学中的密度泛函理论(DFT),在B3LYP/6-311 G(3df,2p)水平上全优化得到了单卤代二硫烷HSSX(X-H,F,Cl,Br)链型和分叉型两种异构体的平衡结构。计算结果表明.在热力学上,所有链型的HSSX为稳定构型.其能量分别较分叉型构型低109.8、60.2、74.8和73.1kJ/mol。同时,采用统计热力学方法,研究了两种平衡结构之间相互转化的化学热力学性质,发现异构化反应的平衡常数很小。 相似文献
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Pan Zhou Haiyu Zhou Yingchun Xia Qingqing Feng Xian Kong Wen-hui Hou Yu Ou Xuan Song Hang-yu Zhou Weili Zhang Yang Lu Fengxiang Liu Qingbin Cao Hao Liu Shuaishuai Yan Kai Liu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2024,136(19):e202316717
The electrolytes for lithium metal batteries (LMBs) are plagued by a low Li+ transference number (T+) of conventional lithium salts and inability to form a stable solid electrolyte interphase (SEI). Here, we synthesized a self-folded lithium salt, lithium 2-[2-(2-methoxy ethoxy)ethoxy]ethanesulfonyl(trifluoromethanesulfonyl) imide (LiETFSI), and comparatively studied with its structure analogue, lithium 1,1,1-trifluoro-N-[2-[2-(2-methoxyethoxy)ethoxy)]ethyl]methanesulfonamide (LiFEA). The special anion chemistry imparts the following new characteristics: i) In both LiFEA and LiETFSI, the ethylene oxide moiety efficiently captures Li+, resulting in a self-folded structure and high T+ around 0.8. ii) For LiFEA, a Li−N bond (2.069 Å) is revealed by single crystal X-ray diffraction, indicating that the FEA anion possesses a high donor number (DN) and thus an intensive interphase “self-cleaning” function for an ultra-thin and compact SEI. iii) Starting from LiFEA, an electron-withdrawing sulfone group is introduced near the N atom. The distance of Li−N is tuned from 2.069 Å in LiFEA to 4.367 Å in LiETFSI. This alteration enhances ionic separation, achieves a more balanced DN, and tunes the self-cleaning intensity for a reinforced SEI. Consequently, the fast charging/discharging capability of LMBs is progressively improved. This rationally tuned anion chemistry reshapes the interactions among Li+, anions, and solvents, presenting new prospects for advanced LMBs. 相似文献
55.
Longchao Yao Chenyue Wu Yingchun Wu Linghong Chen Jun Chen Xuecheng Wu Kefa Cen 《Proceedings of the Combustion Institute》2019,37(3):2911-2918
Devolatilization is an important process in pulverized coal combustion because it affects the ignition, volatile combustion, and subsequent char burning and ash formation. In this study, high-speed digital in-line holography is employed to visualize and quantify the particle and volatile evolution during pulverized coal combustion. China Shanxi bituminous coal particles sieved in the range of 105–154 µm are entrained into a flat flame burner through a central tube for the study. Time-resolved observations show the volatile ejection, accumulation, and detachment in the early stage of coal combustion. Three-dimensional imaging and automatic particle extraction algorithm allow for the size and velocity statistics of the particle and stringy volatile tail. The results demonstrate the smaller particle generation and coal particle swelling in the devolatilization. It is found that the coal particles and volatiles accelerate due to the thermal buoyancy and the volatiles move faster than the coal particles. On average, smaller particles move faster than the larger ones while some can move much slower possibly because of the fragmentation. 相似文献
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有机胺能催化环状烯酮化合物在多个位点发生不对称合成反应. 最近,我们发展了手性伯胺催化β-取代2-环戊烯酮与从糖精衍生的1-氮杂二烯的α’,γ-区域选择性的[5+3]形式环加成反应. 这里我们将报道采用β-取代2-环己烯酮或β-未取代2-环戊烯酮时,在手性伯胺催化下却与相同1-氮杂二烯发生完全不同的α’,β-区域选择性的不对称[4+2]环加成反应,生成高度官能团化的手性[2.2.2]或[2.2.1]桥环骨架结构. 重要的是利用不同类型的手性伯胺催化剂能够实现非对映选择性的反转,分别制备高立体选择性的endo-或exo-环加成产物. 相似文献
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In this paper, slow and fast light of a signal pulse of nanosecond duration are achieved in the same experimental device by using band-pass filters to tailor the spectra of spontaneous Brillouin scattering (SPBS) coming from 50 km single-mode optical fibers (SMF) as the pump light. The phase matching condition of slow and fast light is satisfied by changing wavelengths of band-pass filters .In our experiment, we obtain the tunable delay time for various signal pulses range from 1 ns to 20 ns. By increasing the power of the pump field to 16 mW, a 1 ns signal pulse is delayed 1.5 ns and is advanced 1.0 ns respectively, while the signal pulse almost has no distortion. The experiment has demonstrated that larger relative pulse delay of slow and fast light can be obtained in the same experimental setup when pump power is lower. 相似文献
58.
A novel acoustic emission beamforming method with two uniform linear arrays on plate-like structures
A novel acoustic emission (AE) source localization approach based on beamforming with two uniform linear arrays is proposed, which can localize acoustic sources without accurate velocity, and is particularly suited for plate-like structures. Two uniform line arrays are distributed in the x-axis direction and y-axis direction. The accurate x and y coordinates of AE source are determined by the two arrays respectively. To verify the location accuracy and effectiveness of the proposed approach, the simulation of AE wave propagation in a steel plate based on the finite element method and the pencil-lead-broken experiment are conducted, and the AE signals obtained from the simulations and experiments are analyzed using the proposed method. Moreover, to study the ability of the proposed method more comprehensive, a plate of carbon fiber reinforced plastics is taken for the pencil-lead-broken test, and the AE source localization is also realized. The results indicate that the two uniform linear arrays can localize different sources accurately in two directions even though the localizing velocity is deviated from the real velocity, which demonstrates the effectiveness of the proposed method in AE source localization for plate-like structures. 相似文献
59.
采用Kirk测量法的杂散光模型研究了杂散光在不同线宽结构上杂散光的光强变化,通过图像对比度分析了杂散光对不同线宽结构的影响。基于Matlab软件仿真分析表明:线宽一定时,线条越稀疏,图像对比度越低,杂散光对成像图形分辨力的影响越大;线条线间比一定时,线宽尺寸越小,图像对比度越低,杂散光对成像图形分辨力的影响也越大。所以杂散光对线宽较小并且线条稀疏空间结构所成的图形造成的影响较大。光刻; Kirk测量法; 杂散光; 点扩散函数; 图像对比度 相似文献
60.
采用电浮选方法,对水溶液中的Ni^2 的净化效果进行了研究。通过考察溶液的pH、离子强度、Ni^2 的初始浓度以及电极电流密度等因素,讨论了电浮选方法影响重金属Ni^2 净化的情况;并与传统的自然沉降法对照,认为电解过程所产生的微小气泡除参与浮选之外,还参与了金属胶体颗粒形成的絮凝过程,使电浮选工艺过程不仅能浮选不溶性胶体颗粒,而且还可以进一步去除溶液中可溶性重金属Ni^2 ,从而使净化效果更佳。实验结果也表明,电浮选对于净化处理含低浓度重金属Ni^2 溶液效果优于重量沉淀法。并对其它含重金属离子污水净化提供了参考。 相似文献