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101.
采用密度泛函理论和非平衡格林函数相结合的方法研究了S原子作为单、双端基的(CH3)2-OPE (齐聚苯乙炔)和(NH2)2-OPE分子在金电极间的电子输运性质. 通过第一性原理优化计算获得分子部分稳定结构, 再置于Au电极之间构成两极系统, 然后再优化整个两极系统获得稳定结构. 另外, 通过非平衡格林函数方法计算了两极系统的电子输运性质. 计算结果表明, 不同的修饰基团和桥接方式可以导致两极系统的开关效应、负微分电阻行为和整流行为等不同的电子输运性质. 通过计算不同偏压下的分子体系投影轨道电子分布、透射谱、态密度, 对这些新异的电输运性质出现的机理进行了解释. 相似文献
102.
Christophe Berthon Françoise Foucher Tomás Morales 《Numerical Methods for Partial Differential Equations》2015,31(5):1396-1423
We consider the numerical approximation of the weak solutions of the two‐layer shallow‐water equations. The model under consideration is made of two usual one‐layer shallow‐water model coupled by nonconservative products. Because of the nonconservative products of the system, which couple both one‐layer shallow‐water subsystems, the usual numerical methods have to consider the full model. Of course, uncoupled numerical techniques, just involving finite volume schemes for the basic shallow‐water equations, are very attractive since they are very easy to implement and they are costless. Recently, a stable layer splitting technique was introduced [Bouchut and Morales de Luna, M2AN Math Model Numer Anal 42 (2008), 683–698]. In the same spirit, we exhibit new splitting technique, which is proved to be well balanced and non‐negative preserving. The main benefit issuing from the here derived uncoupled method is the ability to correctly approximate the solution of very severe benchmarks. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 1396–1423, 2015 相似文献
103.
目的 评价低渗温热腹腔灌注化疗治疗恶性腹腔积液的疗效及不良反应。方法 行腹腔穿刺置单腔中心静脉导管,外接引流袋,记录腹水引流量,当日排放腹水1 500ml 后,予加热至43~45℃注射用双蒸馏水1 000ml 行腹腔灌注,次日重复放液1 500ml,再予加热至43~45℃注射用双蒸馏水1 000ml 行腹腔灌注,并于灌注后腹腔注入顺铂60mg、氟尿嘧啶500mg 并封管,治疗期间常规给予简单水化、对症止吐等治疗。结果 31 例恶性腹腔积液患者共完成低渗温热腹腔灌注化疗42 周期,完全缓解7例,部分缓解15,稳定5 例,进展4 例,完全缓解+ 部分缓解占70.97%。中位进展时间(TTP)3.6个月(2~9 个月), 中位生存期(MST)5.6 个月。毒副反应以消化道反应为主。结论 低渗温热腹腔灌注化疗治疗恶性腹腔积,在延长患者的生存期、提高生活质量方面效果较好,临床上可推荐应用。 相似文献
104.
A theoretical study on the reaction mechanism of methyl salicylate (MeSA), a green leaf volatile organic compound with OH radical and ozone, has been carried out using density functional theory methods using B3LYP, M06‐2X and MPW1K functionals with 6‐311++G(d,p) basis set. The atmospheric degradation pathways of MeSA with OH radical are studied under two different pathways, viz. H‐atom abstraction and electrophilic addition of OH radical. The hydrogen abstraction from –OH group is found to be the dominant reaction channel with small barrier height. Likewise, the electrophilic addition of OH radicals at the para position of MeSA is found to be favourable rather than the ortho and meta positions because of the small barrier height. However, the reaction of MeSA with respect to the addition of O3 is initiated only through the cycloaddition to the C?C bond, resulting in primary ozonide. The Arrhenius plot for most of the addition reaction shows positive temperature dependence, while for the abstraction reaction, it exhibits negative temperature dependence over the temperature range of 278–350 K. The calculated theoretical rate constants are in good agreement with available experimental data. Overall, the addition of both OH radical and ozone possesses ability to degrade MeSA, but slower when compared with the Cl radical. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
105.
106.
meso‐Ester and Carboxylic Acid Substituted BODIPYs with Far‐Red and Near‐Infrared Emission for Bioimaging Applications
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Yong Ni Prof. Lintao Zeng Dr. Nam‐Young Kang Prof. Kuo‐Wei Huang Prof. Liang Wang Zebing Zeng Prof. Young‐Tae Chang Prof. Jishan Wu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(8):2301-2310
A series of meso‐ester‐substituted BODIPY derivatives 1–6 are synthesized and characterized. In particular, dyes functionalized with oligo(ethylene glycol) ether styryl or naphthalene vinylene groups at the α positions of the BODIPY core ( 3 – 6 ) become partially soluble in water, and their absorptions and emissions are located in the far‐red or near‐infrared region. Three synthetic approaches are attempted to access the meso‐carboxylic acid (COOH)‐substituted BODIPYs 7 and 8 from the meso‐ester‐substituted BODIPYs. Two feasible synthetic routes are developed successfully, including one short route with only three steps. The meso‐COOH‐substituted BODIPY 7 is completely soluble in pure water, and its fluorescence maximum reaches around 650 nm with a fluorescence quantum yield of up to 15 %. Time‐dependent density functional theory calculations are conducted to understand the structure–optical properties relationship, and it is revealed that the Stokes shift is dependent mainly on the geometric change from the ground state to the first excited singlet state. Furthermore, cell staining tests demonstrate that the meso‐ester‐substituted BODIPYs ( 1 and 3 – 6 ) and one of the meso‐COOH‐substituted BODIPYs ( 8 ) are very membrane‐permeable. These features make these meso‐ester‐ and meso‐COOH‐substituted BODIPY dyes attractive for bioimaging and biolabeling applications in living cells. 相似文献
107.
Alessio Mezzi Eleonora Bolli Saulius Kaciulis Matteo Mastellone Marco Girolami Valerio Serpente Alessandro Bellucci Riccardo Carducci Riccardo Polini Daniele M. Trucchi 《Surface and interface analysis : SIA》2020,52(12):968-974
Thin films of barium fluorides with different thicknesses were deposited on GaAs substrate by electron beam evaporation. The aim of the work was to identify the best growth conditions for the production of coatings with a low work function suitable for the anode of hybrid thermionic-photovoltaic (TIPV) devices. The chemical composition and work function φ of the films with different thicknesses were investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). The lowest value of φ = 2.1 eV was obtained for the film with a thickness of ~2 nm. In the valence band spectra of the films at low kinetic energy, near the cutoff, a characteristic peak of negative electron affinity was present. This effect contributed to a further reduction of the film's work function. 相似文献
108.
Chun-Dong Xue Zhong-Ping Sun Yong-Jiang Li Jian-Feng Chen Bo Liu Kai-Rong Qin 《Electrophoresis》2020,41(10-11):909-916
In the present study, we numerically demonstrate an approach for separation of micro and sub-micro diamagnetic particles in dual ferrofluid streams based on negative magnetophoresis. The dual streams are constructed by an intermediate sheath flow, after which the negative magnetophoretic force induced by an array of permanent magnets dominates the separation of diamagnetic particles. A simple and efficient numerical model is developed to calculate the motions of particles under the action of magnetic field and flow field. Effects of the average flow velocity, the ratio of sheath fluid flow to sample fluid flow, the number of the magnet pair as well as the position of magnet pair are investigated. The optimal parametric condition for complete separation is obtained through the parametric analysis, and the separation principle is further elucidated by the force analysis. The separation of smaller micro and sub-micro diamagnetic particles is finally demonstrated. This study provides an insight into the negative magnetophoretic phenomenon and guides the fabrication of feasible, low-cost diagnostic devices for sub-micro particle separation. 相似文献
109.
Dr. Verena K. Gramm Daniel Smets Dr. Ireneus Grzesiak Theresa Block Prof. Dr. Rainer Pöttgen Dr. Markus Suta Prof. Dr. Claudia Wickleder Prof. Dr. Thomas Lorenz Prof. Dr. Uwe Ruschewitz 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(12):2726-2734
Anhydrous EuII–acetylenedicarboxylate (EuADC; ADC2− = −O2C-C≡C-CO2−) was synthesized by reaction of EuBr2 with K2ADC or H2ADC in degassed water under oxygen-free conditions. EuADC crystallizes in the SrADC type structure (I41/amd, Z=4) forming a 3D coordination polymer with a diamond-like arrangement of Eu2+ nodes (msw topology including the connecting ADC2− linkers). Deep orange coloured EuADC is stable in air and starts decomposing upon heating in an argon atmosphere only at 440 °C. Measurements of the magnetic susceptibilities (μeff=7.76 μB) and 151Eu Mössbauer spectra (δ=−13.25 mm s−1 at 78 K) confirm the existence of Eu2+ cations. Diffuse reflectance spectra indicate a direct optical band gap of Eg=2.64 eV (470 nm), which is in accordance with the orange colour of the material. Surprisingly, EuADC does not show any photoluminescence under irradiation with UV light of different wavelengths. Similar to SrADC, EuADC exhibits a negative thermal volume expansion below room temperature with a volume expansion coefficient αV=−9.4(12)×10−6 K−1. 相似文献
110.
《中国化学快报》2020,31(6):1665-1669
Recent studies have shown impressive transport behaviors of water and ions within lamellar MXene membranes,which endows great promise in developing advanced separation application based high performance MXene membranes.However,most of the researches focused on modification of MXene nanoflakes and optimizing interlayer distance,leaving the impact of membrane fabrication process marginal.In this work,we studied the water flux of membranes made by vacuum filtration using delaminated MXene nanoflakes as the building-blocks.Our results show that the water permeability is extremely sensitive to the process,especially at the drying process,loading and deposit rate of nanoflakes(the feeding concentration).We find that the voids from less ordered stack rather than in-plane defects and interlayer galleries contribute to the large water permeability.The voids can be effectively avoided via deposition of MXene nanoflakes at a slow rate.Manipulating the stack of MXene nanoflakes during vacuum filtration and drying are critical for development of MXene membranes with desired performance for water permeation. 相似文献