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81.
基于量子化学密度泛函理论和过渡态理论研究了含酮基团对煤焦异相还原NO的影响及其产物发生氧脱附的微观反应机理。计算结果表明,NO更易于吸附在含酮基团煤焦表面。椅形含酮基团强化了煤焦异相还原NO;锯齿形含酮煤焦表面与NO异相反应决速步能垒值(495.45 kJ/mol)大于锯齿形纯碳基煤焦表面与NO决速步能垒值(331.32 kJ/mol),基于锯齿形含酮煤焦模型中的氧浓度不在利于NO还原的范围内而不易于NO的还原。中间产物P1在无CO存在情况下,较纯碳基煤焦表面更易于发生氧脱附而产生表面缺陷;在CO存在条件下,含酮煤焦表面为氧脱附过程提供自由活性位点,降低了过程能垒消耗。 相似文献
82.
现代光电子产品和能源技术都大量使用透明导电氧化物(TCO)薄膜.由于太阳能电池、平板显示器、发光二极管、短波长激光器、节能玻璃窗等应用领域日益增长的需求,TCO薄膜获得了越来越广泛的应用.文章总结了TCO薄膜的功能原理、应用需求和当前的研究方向,重点分析了p型TCO薄膜研究所要解决的关键问题(其中包括掺杂非对称性,性能退化与缺陷的生成,结构和变化的关系),指出了p型TCO薄膜制备的关键因素,研究的热点问题和蕴藏的研究机会. 相似文献
83.
《Operations Research Letters》2014,42(1):70-75
We study a two-customer sequential resource allocation problem with equity constraint, which is reflected by a max–min objective. For finite discrete demand distribution, we give a sufficient and necessary condition under which the optimal solution has monotonicity property. However, this property never holds with unbounded discrete distribution. 相似文献
84.
In Structural Health Monitoring (SHM) of materials, estimating the effects of environmental and operational conditions such as temperature is important. Indeed, temperature changes induce modifications of the mechanical properties of the material and therefore cause a dilation of the acoustic signals characterized by a scale factor. This paper described four scale factor estimators able to monitor changes in temperature: The short-time cross-correlation (STXC) method, the stretching method (STRE), the Minimum Variance Based Estimator method (MVBE) and the Scale Transform Based Estimator method (STBE). The first two methods have already been assessed in the literature while the latter two have been specifically developed for this study. First, closed-form for the Cramer-Rao bound on the estimates of the scale factor, from a simplified deterministic signal, are derived and simplified expressions are given. Then, a statistical evaluation of the quality of estimates is conducted through Monte-Carlo simulations using synthetic signals, based on a model taking into account the influence of temperature. A raw estimate of the computational complexity of signal processing methods also completes this evaluation phase. Finally, the experimental validation of estimation methods is conducted on an aluminum plate subjected to temperatures variations in a controlled thermal environment. The temperature estimates are then faced with an analytical model describing the material behavior. 相似文献
85.
Metabolite identification of the antimalarial piperaquine in vivo using liquid chromatography–high‐resolution mass spectrometry in combination with multiple data‐mining tools in tandem 下载免费PDF全文
Aijuan Yang Meitong Zang Huixiang Liu Peihong Fan Jie Xing 《Biomedical chromatography : BMC》2016,30(8):1324-1330
Artemisinin‐based combination therapy is widely used for the treatment of uncomplicated Plasmodium falciparum malaria, and piperaquine (PQ) is one of important partner drugs. The pharmacokinetics of PQ is characterized by a low clearance and a large volume of distribution; however, metabolism of PQ has not been thoroughly investigated. In this work, the metabolite profiling of PQ in human and rat was studied using liquid chromatography tandem high‐resolution LTQ‐Orbitrap mass spectrometry (HRMS). The biological samples were pretreated by solid‐phase extraction. Data processes were carried out using multiple data‐mining techniques in tandem, i.e., isotope pattern filter followed by mass defect filter. A total of six metabolites (M1–M6) were identified for PQ in human (plasma and urine) and rat (plasma, urine and bile). Three reported metabolites were also found in this study, which included N‐oxidation (M1, M2) and carboxylic products (M3). The subsequent N‐oxidation of M3 resulted in a new metabolite M4 detected in urine and bile samples. A new metabolic pathway N‐dealkylation was found for PQ in human and rat, leading to two new metabolites (M5 and M6). This study demonstrated that LC‐HRMSn in combination with multiple data‐mining techniques in tandem can be a valuable analytical strategy for rapid metabolite profiling of drugs. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
86.
Abstract A non-destructive test method of a small defect (a dust particle or an air bubble) in a strongly confined planar waveguide is demonstrated in this work. Based on strong resonances between the small defect and some special incident wavelengths, an accurate reconstruction of the defect parameters can quickly be obtained from our previous numerical method. An example is given to verify the validity of the present measurement method. 相似文献
87.
Lei Peng Fu-Min ZhangBing-Miao Yang Xiao-Bo ZhangWen-Xing Liu Shu-Yu ZhangYong-Qiang Tu 《Tetrahedron letters》2013
The total synthesis of isomer of didemnaketal A was achieved in 26 steps. The position of esters is switched at C7 and C8 with respect to their proposed position in natural didemnaketal A, which shows potent anti-HIV activity but so far has not been synthesized in the laboratory. Structural analysis of synthetic isomer of didemnaketal A indicates that the esters at C7 and C8 are correctly assigned, suggesting that the problems for the structural reassignment of natural didemnaketal A lie elsewhere. 相似文献
88.
Dr. Liangqi Gui Xiaoyun Miao Chengjun Lei Kailin Wang Dr. Wei Zhou Dr. Beibei He Prof. Qing Wang Dr. Ling Zhao 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(47):11007-11014
Implementing sustainable energy conversion and storage technologies is highly reliant on crucial oxygen electrocatalysis, such as the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). However, the pursuit of low cost, energetic efficient and robust bifunctional catalysts for OER and ORR remains a great challenge. Herein, the novel Na-ion-deficient Na2−xCoP2O7 catalysts are proposed to efficiently electrocatalyze OER and ORR in alkaline solution. The engineering of Na-ion deficiency can tune the electronic structure of Co, and thus tailor the intrinsically electrocatalytic performance. Among the sodium cobalt phosphate catalysts, the Na1.95CoP2O7 (NCPO5) catalyst exhibits the lowest ΔE (EJ10,OER−EJ−1,ORR) of only 0.86 V, which favorably outperforms most of the reported non-noble metal catalysts. Moreover, the Na-ion deficiency can stabilize the phase structure and morphology of NCPO5 during the OER and ORR processes. This study highlights the Na-ion deficient Na2−xCoP2O7 as a promising class of low-cost, highly active and robust bifunctional catalysts for OER and ORR. 相似文献
89.
Yu Liang Wen-Xuan Wang Xing Wu Meng Wang Chao-Jun Pu Zheng-Hui Li Tao Feng Juan He Ji-Kai Liu 《Tetrahedron letters》2019,60(28):1838-1840
Panisuffrutin A (1), a highly degraded seco-triterpene derivative, together with the known palbinone, has been isolated from the whole plant Paeonia suffruticosa var. papaveracea (Andr.) Kerner. The structure with absolute configuration of 1 was determined via comprehensive NMR and MS analyses, as well as NMR and ECD calculations. A plausible biosynthetic pathway for 1 was proposed. Compound 1 showed weak cytotoxicity against Hela cancer cell line with an IC50 value of 26.2 μM, while palbinone exhibited a moderate inhibition on NO production with an IC50 of 18.3 μM. 相似文献
90.
Dr. Naixia Lv Jie Yin Wendi Fu Jinrui Zhang Yujun Li Dr. Ding Jiang Dr. Hongping Li Prof. Wenshuai Zhu 《Chemphyschem》2021,22(2):168-177
The rational design of highly active hexagonal boron nitride (h-BN) catalysts at the atomic level is urgent for aerobic reactions. Herein, a doping impurity atom strategy is adopted to increase its catalytic activities. A series of doping systems involving O, C impurities and B, N antisites are constructed and their catalytic activities for molecular O2 have been studied by density functional theory (DFT) calculations. It is demonstrated that O2 is highly activated on ON and BN defects, and moderately activated on CB and CN defects, however, it is not stable on NB and OB defects. The subsequent application in oxidative desulfurization (ODS) reactions proves the ON and C-doped (CB, CN) systems to be good choice for sulfocompounds oxidization, especially for dibenzothiophene (DBT). While the BN antisite is not suitable for such aerobic reaction due to the extremely stable B−O*−B species formed during the oxidation process. 相似文献