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11.
The nonadiabatic surface hopping Herman-Kluk (HK) semiclassical initial value representation (SC-IVR) method for nonadiabatic problems is reformulated. The method has the same spirit as Tully's surface hopping technique [J. Chem. Phys. 93, 1061 (1990)] and almost keeps the same structure as the original single-surface HK SC-IVR method except that trajectories can hop to other surfaces according to the hopping probabilities and phases, which can be easily integrated along the paths. The method is based on a rather general nonadiabatic semiclassical surface hopping theory developed by Herman [J. Chem. Phys. 103, 8081 (1995)], which has been shown to be accurate to the first order in h and through all the orders of the nonadiabatic coupling amplitude. Our simulation studies on the three model systems suggested by Tully demonstrate that this method is practical and capable of describing nonadiabatic quantum dynamics for various coupling situations in very good agreement with benchmark calculations. 相似文献
12.
营养素能有效防治亚临床铅中毒,阐述了钙、铁、锌、硒及维生素等营养素与铅毒性作用的相互关系。 相似文献
13.
开关技术是影响爆炸箔起爆系统可靠作用、微型化、低能化、集成化的关键技术。电爆炸平面开关是利用强脉冲电流使触发极金属桥箔发生电爆炸,产生高温高压等离子体,使爆炸桥区两侧的电极导通。基于微加工技术,采用Al/CuO复合薄膜材料作为触发电极,设计制造了微型平面复合薄膜电爆炸开关。采用扫描电子显微镜、差示扫描量热法和光谱谱线测温研究了触发极Al/CuO复合薄膜的形貌、反应性和电爆炸等离子体温度,通过放电电流测试研究了开关性能。结果表明,在主回路电压2000V时,开关输出电流峰值约为1938A,上升时间390ns,性能优于仅以铜薄膜为触发电极的电爆炸平面开关。 相似文献
14.
The evolution of amorphous calcium carbonate (ACC) into crystals in ethanol/water binary solvents under ambient temperature was investigated, and it was found to depend on the volume ratio of ethanol to water (R). Calcite remained dominant when the amount of water was high (R = 1/3). A slight change in the amount of ethanol (R = 3/1) could lead to a dramatic change in the polymorph from calcite to aragonite. However, when poly (allylamine hydrochloride) (PAH) was added at R = 3/1, almost pure vaterite could be obtained, which has a specific morphological variation (from hollow microspheres to cloud‐like). This study provides an alternative polymorphic route for the CaCO3 mineral by using the evolution of ACC in different solvent environments, which provides some useful clues for understanding the importance of kinetic control of the morphologies and polymorphs of a wide range of inorganic materials. In addition, this simple mild phase‐controlled synthetic method could be scaled up as a green chemistry route for the industrial production of different polymorphs of CaCO3. 相似文献
15.
Qi Wang Chenxi Zhang Dr. Bruce C. Noll Dr. Hai Long Dr. Yinghua Jin Prof. Dr. Wei Zhang 《Angewandte Chemie (International ed. in English)》2014,53(40):10663-10667
Shape‐persistent covalent organic polyhedrons (COPs) with ethynylene linkers are usually prepared through kinetically controlled cross‐coupling reactions. The high‐yielding synthesis of ethynylene‐linked rigid tetrameric cages via one‐step alkyne metathesis from readily accessible triyne precursors is presented. The tetrameric cage contains two macrocyclic panels and exhibits D2h symmetry. The assembly of such a COP is a thermodynamically controlled process, which involves the initial formation of macrocycles as key intermediates followed by the connection of two macrocycles with ethynylene linkages. With a large internal cavity, the cage exhibits a high binding selectivity toward C70 (K=3.9×103 L mol?1) over C60 (no noticeable binding). 相似文献
16.
G protein-coupled receptors (GPCRs) are core switches connecting excellular survival or death signals with cellular signaling pathways in a context-dependent manner. Opsin 3 (OPN3) belongs to the GPCR superfamily. However, whether OPN3 can control the survival or death of human melanocytes is not known. Here, we try to investigate the inherent function of OPN3 on the survival of melanocytes. Our results demonstrate that OPN3 knockdown by RNAi-OPN3 in human epidermal melanocytes leads to cell apoptosis. The downregulation of OPN3 markedly reduces intracellular calcium levels and decreases phosphorylation of BAD. Attenuated BAD phosphorylation and elevated BAD protein level alter mitochondria membrane permeability, which trigger activation of BAX and inhibition of BCL-2 and raf-1. Activated BAX results in the release of cytochrome c and the loss of mitochondrial membrane potential. Cytochrome c complexes associate with caspase 9, forming a postmitochondrial apoptosome that activate effector caspases including caspase 3 and caspase 7. The release of apoptotic molecules eventually promotes the occurrence of apoptosis. In conclusion, we hereby are the first to prove that OPN3 is a key signal responsible for cell survival through a calcium-dependent G protein-coupled signaling and mitochondrial pathway. 相似文献
17.
Fan Yang Wenhui Hu Chongqing Yang Margaret Patrick Andrew L. Cooksy Jian Zhang Jeffery A. Aguiar Chengcheng Fang Yinghua Zhou Ying Shirley Meng Jier Huang Jing Gu 《Angewandte Chemie (International ed. in English)》2020,59(11):4572-4580
A gas‐phase approach to form Zn coordination sites on metal–organic frameworks (MOFs) by vapor‐phase infiltration (VPI) was developed. Compared to Zn sites synthesized by the solution‐phase method, VPI samples revealed approximately 2.8 % internal strain. Faradaic efficiency towards conversion of CO2 to CO was enhanced by up to a factor of four, and the initial potential was positively shifted by 200–300 mV. Using element‐specific X‐ray absorption spectroscopy, the local coordination environment of the Zn center was determined to have square‐pyramidal geometry with four Zn?N bonds in the equatorial plane and one Zn‐OH2 bond in the axial plane. The fine‐tuned internal strain was further supported by monitoring changes in XRD and UV/Visible absorption spectra across a range of infiltration cycles. The ability to use internal strain to increase catalytic activity of MOFs suggests that applying this strategy will enhance intrinsic catalytic capabilities of a variety of porous materials. 相似文献
18.
Yiqian Gao Yucen Wang Yinghua Yan Keqi Tang Chuan‐Fan Ding 《Journal of separation science》2020,43(4):766-773
In this work, a novel, rapid, and simple analytical method was proposed for the detection of parabens in milk sample by gas chromatography coupled with mass spectrometry. At the same time, milk sample was pretreated by magnetic solid phase extraction, which detected up to five parabens. A series of important parameters of magnetic solid phase extraction were investigated and optimized, such as pH value of loading buffer, amount of material, adsorption time, ionic strength, eluting solvents, and eluting time. Under the optimized conditions, the corresponding values were more than 0.9991, limits of detection and the limit of quantification were 0.1 and 0.5 ng/mL, respectively. In addition, the recoveries were achieved in range of 95–105%, the liner range were within 0.1–600 ng/mL, and the relative standard deviations were even lower than 5%. 相似文献
19.
Shutao Zhou Yinghua Liu Binjie Ma Chuantao Hou Yatang Ju Bing Wu Kelin Rong 《Acta Mechanica Solida Sinica》2021,34(2):221-236
This paper proposes a numerical solution method for upper bound shakedown analysis of perfectly elasto-plastic thin plates by employing the C1 natural element m... 相似文献
20.
流化床煤气化炉内脱硫的研究Ⅰ.台式流化床煤气化的炉内脱硫试验 总被引:1,自引:0,他引:1
采用台式流化床煤气化装置,研究了影响炉内脱硫效率的因素。炉内脱硫对高硫煤特别有效,脱硫效率可达90%以上。所采用的二种石灰石和一种白云石脱硫效率相近,按Ca/S比比较则白云石稍好些。虽然脱硫效率随Ca/S比增加而增加,但当Ca/S比达到3后几乎不再增加。存在一个最佳脱硫操作温度。在非焙烧区,脱硫率随压力增加而下降,而在焙烧区脱硫率和压力几乎无关。测定了脱硫剂脱硫前后的孔容积分布,发现脱硫之后1~30nm的孔容显著减少。 相似文献