钪与氧空位共掺杂锐钛矿相TiO2的形成能与电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理研究了钪(Sc)、氧空位(O_V)单/共掺杂锐钛矿相TiO₂,对晶体结构、形成能以及电子结构进行了对比分析.研究结果表明,Sc-TiO₂在富氧环境下缺陷形成能为负值,富钛环境下缺陷形成能为正值,表明Sc-TiO₂只能在富氧环境下制备;O_V-TiO₂、Sc-O_V-TiO₂在富氧或富钛环境下缺陷形成能均为负值,但富氧环境下形成能更低;O_V-TiO₂的0/1-缺陷电荷转变能级为深能级,而Sc-TiO₂的0/1-缺陷电荷转变能级则属于相对较浅能级;与纯锐钛矿相TiO₂相比,Sc-TiO₂的禁带宽度略有减小,但O_V-TiO₂、Sc-O_V-TiO₂禁带宽度变宽.     

稀土X (X=La、Ce、Pr、Nd)修饰单层h-MoS2的NO气敏性

为提高h-MoS₂对NO的气敏性,采用第一性原理研究了X(X=La、Ce、Pr和Nd)对h-MoS₂的稳定性、吸附特性、功函数和伏安特性的影响.研究结果表明：X(X=La、Ce、Pr和Nd)取代Mo原子后得到的形成能均为负,说明掺杂体系容易形成且稳定存在.同时X掺杂后的h-MoS₂布居数相比于未掺杂前的大,也说明掺杂有利于体系稳定.NO吸附在La、Ce原子顶部位置的吸附能为-1.215 eV、-1.225 eV,吸附距离分别为2.475?、2.854?,具有明显的化学吸附特征.同时Hirshfeld转移电荷分别为0.213e和0.325e,具有明显的受体特征,提高了气敏性.La和Ce掺杂后能明显改变功函数的大小,也说明La和Ce能提高h-MoS₂对NO的气敏性.施加电场后能有效提高Pr掺杂体系的吸附强度,增大Hirshfeld转移电荷,对功函数的改变最大,所以电场对Pr掺杂体系的影响非常明显.通过分析掺杂体系的伏安特性曲线,La、Ce两掺杂体系的电流分别由0增大到5.3μA和4.8μA,而Pr、Nd...     

双波长分光光度法测定有机弱酸弱碱的解离常数

本文提出了一种测定有机一元弱酸弱碱解离常数的新方法———双波长分光光度法。该方法是在选定的一对工作波长下测定相同浓度不同pH值的有机一元弱酸弱碱水溶液的吸光度,利用所推导的公式作图求得pKa(或pKb)。利用本方法测定了甲基橙、溴甲酚绿、苯酚和苯胺等多种常见的有机一元弱酸弱碱的解离常数,结果十分满意。与传统的单波长分光光度法相比,双波长法测定结果的精密度和准确度更高。     

The Link between Stochastic Differential Equations with Non-Markovian Coefficients and Backward Stochastic Partial Differential Equations

In this paper, we conjecture and prove the link between stochastic differential equations with non-Markovian coefficients and nonlinear parabolic backward stochastic partial differential equations, which is an extension of such kind of link in Markovian framework to non-Markovian framework.Different from Markovian framework, where the corresponding partial differential equation is deterministic, the backward stochastic partial differential equation here has a pair of adapted solutions, and thus the link has a much different form. Moreover, two examples are given to demonstrate the applications of the derived link.     

咪唑对锌缓蚀机理的表面增强拉曼光谱研究

利用电化学现场表面增强拉曼光谱技术(SERS)研究了咪唑在锌表面的成膜和缓蚀行为, 讨论了电位和pH值对咪唑分子和金属表面作用的影响. 锌电极上的表面拉曼光谱研究结果表明, 中性溶液中咪唑对锌的缓蚀作用明显, 它通过氮端垂直吸附在锌表面, 从而阻止锌的腐蚀, 其吸附取向不随电位的变化而改变; 在碱性溶液中咪唑和锌的作用较弱, 而且电位变化可以使其吸附取向发生改变, 在较正电位下咪唑以氮端垂直吸附, 在较负电位下以咪唑环倾斜吸附.     

油菜叶片的光谱特征与叶绿素含量之间的关系研究

叶绿素是作物生长中的重要因素,是植物营养胁迫、光合作用能力和生长状况的良好指示剂。实时、可靠的作物营养诊断是进行科学施肥管理的基础,也是实践精细农业的关键技术之一。采用便携式可见-近红外光谱仪,在室外自然光照条件下对不同氮肥水平下油菜叶片的光谱特性进行了研究,并根据作物特有的光谱特征,采用逐步回归分析方法建立了油菜叶片的叶绿素含量与红边位置和绿峰位置之间的定量分析模型。结果表明,将红边位置、绿峰位置二者作为自变量时,建立的模型效果优于采用单一的红边位置为自变量时建立的模型效果。其相关系数分别为0.863和0.848;校正标准偏差SEC分别为5.273和5.459, 说明采用红边位置和绿峰位置这两个参数更能很好地预测叶片的叶绿素含量。     

Surface modification of polyolefin separators for lithium ion batteries to reduce thermal shrinkage without thickness increase

Surface chemical modification of polyolefin separators for lithium ion batteries is attempted to reduce the thermal shrinkage, which is important for the battery energy density. In this study, we grafted organic/inorganic hybrid crosslinked networks on the separators, simply by grafting polymerization and condensation reaction. The considerable silicon-oxygen crosslinked heat-resistance networks are responsible for the reduced thermal shrinkage. The strong chemical bonds between networks and separators promise enough mechanical support even at high temperature. The shrinkage at 150 C for 30 min in the mechanical direction was 38.6% and 4.6% for the pristine and present graft-modified separators, respectively. Meanwhile, the grafting organic-inorganic hybrid crosslink networks mainly occupied part of void in the internal pores of the separators, so the thicknesses of the graft-modified separators were similar with the pristine one. The half cells prepared with the modified separators exhibited almost identical electrochemical properties to those with the commercial separators, thus proving that, in order to enhance the thermal stability of lithium ion battery, this kind of grafting-modified separators may be a better alternative to conventional silica nanoparticle layers-coated polyolefin separators.     

AN EFFICIENT SEQUENTIAL DESIGN FOR SENSITIVITY EXPERIMENTS

In sensitivity experiments, the response is binary and each experimental unit has a critical stimulus level that cannot be observed directly. It is often of interest to estimate extreme quantiles of the distribution of these critical stimulus levels over the tested products. For this purpose a new sequential scheme is proposed with some commonly used models. By using the bootstrap repeated-sampling principle, reasonable prior distributions based on a historic data set are specified. Then, a Bayesian strategy for the sequential procedure is provided and the estimator is given. Further, a high order approximation for such an estimator is explored and its consistency is proven. A simulation study shows that the proposed method gives superior performances over the existing methods.     

Synthesis and bio‐evaluation of Tc‐99 m‐labeled fatty acid derivatives for myocardial metabolism imaging

¹¹C, ¹⁸F and ¹²³I fatty acids are used for myocardial imaging, and ^99mTc‐labeled fatty acids are more desirable substitutes than other radiolabeled fatty acids. In the work reported, [^99mTc]‐CpTT‐10‐oxo‐FPA ( 1c ), [^99mTc]‐CpTT‐12‐oxo‐FPA ( 2c ), [^99mTc]‐CpTT‐14‐oxo‐FPA ( 3c ) and [^99mTc]‐CpTT‐16‐oxo‐FPA ( 4c ) were prepared with 60.76–70.92% of radiochemical yield and purity of more than 95%. These radiotracers ( 1c , 2c , 3c , 4c ) were chemically stable when incubated in Sprague Dawley rat serum for 3 h at 37 °C. Tissue distribution studies in female mice indicated that 2c had high initial heart uptake (8.84%ID g^?1 at 1 min post‐injection) and 4c had long retention in the heart (1.45%ID g^?1 at 30 min post‐injection). Metabolite analysis showed 4c could be metabolized to 5c via β‐oxidation with loss of two ? CH₂? in the myocardium, the radiometabolite being excreted via urine. However, low heart uptake suggested that 4c cannot be used as a diagnostic imaging agent. Copyright © 2016 John Wiley & Sons, Ltd.