溶剂比对Mn-ZnO复合纳米线形貌及吸附脱硫研究

采用水热法合成了Mn-ZnO复合纳米线,通过改变溶剂比来考察其对Mn-ZnO形貌的影响,并用等体积浸渍法负载金属Ni,制备反应吸附脱硫剂,以正庚烷/噻吩为模拟油并在固定床反应器装置上评价反应吸附脱硫性能.通过XRD、BET、SEM等方法对该催化剂进行表征;研究表明:溶剂比不同可导致Mn-ZnO复合物形貌的不同,从而影响脱硫性能.以乙醇溶液为溶剂制备的脱硫催化剂脱硫率可达99;左右,并且具有良好的稳定性.     

Synthesis,Bioactivity Evaluation,3D-QSAR,and Molecular Docking of Novel Pyrazole-4-carbohydrazides as Potential Fungicides Targeting Succinate Dehydrogenase

To screen novel antifungal agents targeting the succinate dehydrogenase(SDH),a series of pyrazole-4-carbohydrazides were rationally designed,synthesized,and characterized under the guidance of the structures of succinate dehydrogenase inhibitors(SDHIs).Bioassay results in vitro indicated that most of the target compounds exhibited excellent activity against Rhizoctonia solani(R.solani),Fusarium graminearum(F.graminearum),Botrytis cinerea(B.cinerea)and Colletotrichum capsica(C.cinerea).Compounds 7d,7l,7t and 7x were identified as the most promoting candidates,and their anti-F.graminearum EC50 values were as low as 0.56,0.47,0.46 and 0.49μg/mL,respectively,presenting the similar antifungal activity as that of the commonly used fungicide carbendazim(0.43μg/mL).The 3D-QSAR models were built for a systematic structure-activity relationship profile to explore more potent pyrazole-4-carbohydrazides as novel fungicides.Molecular docking of 7d,7l and 7r with SDH was performed to reveal the binding modes in active pocket and analyze the interactions between the molecules and the SDH protein.     

液相色谱-串联质谱法测定头发中10种蛋白同化激素

建立了同时测定头发中10种蛋白同化激素液相色谱-串联质谱(LC/MS/MS)分析方法。头发样品经NaOH消解、戊烷液液提取后,用反相液相色谱分离,电喷雾正离子源进行离子化,用多反应监测方式(MRM)对这10种蛋白同化激素的母离子及子离子进行监测,三重四极杆质谱测定。10种蛋白同化激素的检出限为1~20ng/g;相对标准偏差(RSD)为1.72%~13.77%;回收率为38.20%~110.38%;线性回归系数(R2)为0.9958~0.9999。本方法简便快速、灵敏度高、专属性强,可满足在兴奋剂检测或毒物分析中对毛发中蛋白同化激素测定的要求。     

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.     

高效耗能黏弹性阻尼框架结构减震性能研究

提出了高效耗能黏弹性阻尼器,研究了该阻尼器对框架结构的减震机理。首先给出了高效耗能黏弹性阻尼器的结构构造,推导了小震、大震与巨震作用下的阻尼放大系数计算公式,由此分析了该放大系数的变化规律。此外,还推导了设置高效耗能黏弹性阻尼框架结构的等效阻尼比。分析表明,框架结构设置高效耗能黏弹性阻尼器在阻尼等效前后顶部位移反应时程曲线相差不超过10%。     

A molecular dynamics study on melting point and specific heat of Ni<Subscript>3</Subscript>Al alloy

Using the Embedding Atom Method (EAM) for highly undercooled Ni₃Al alloy, the melting point and the specific heat were studied by a molecular dynamics simulation. The simulation of melting point was carried out by means of the sandwich method and the NVE ensemble method, and the results show a good agreement, whereas are larger than the experimental value of 1663 K. This difference is attributed to the influence of surface melting on experimental results, which causes the smaller measurements compared with the thermodynamic melting point. The simulated specific heat of Ni₃Al alloy weakly and linearly increases with the increase of undercooling in the temperature range from 800 K to 2000 K. Supported by the National Natural Science Foundation of China (Grant No. 50395101)     

Theoretical investigation of controlled generation of a dense attosecond relativistic electron bunch from the interaction of an ultrashort laser pulse with a nanofilm

For controllable generation of an isolated attosecond relativistic electron bunch [relativistic electron mirror (REM)] with nearly solid-state density, we propose using a solid nanofilm illuminated normally by an ultraintense femtosecond laser pulse having a sharp rising edge. With two-dimensional (2D) particle-in-cell (PIC) simulations, we show that, in spite of Coulomb forces, all of the electrons in the laser spot can be accelerated synchronously, and the REM keeps its surface charge density during evolution. We also developed a self-consistent 1D theory, which takes into account Coulomb forces, radiation of the electrons, and laser amplitude depletion. This theory allows us to predict the REM parameters and shows a good agreement with the 2D PIC simulations.     

Exciton states and interband optical transitions in wurtzite InGaN/GaN quantum dot nanowire heterostructures

Within the framework of the effective-mass approximation, the exciton states and interband optical transitions in In_xGa_1−xN/GaN strained quantum dot (QD) nanowire heterostructures are investigated using a variational method, in which the important built-in electric field (BEF) effects, dielectric-constant mismatch and three-dimensional confinement of the electron and hole in In_xGa_1−xN QDs are considered. We find that the strong BEF gives rise to an obvious reduction of the effective band gap of QDs and leads to a remarkable electron-hole spatial separation. The BEF, QD height and radius, and dielectric mismatch effects have a significant influence on exciton binding energy, electron interband optical transitions, and the exciton oscillator strength.     

Cu掺杂β-Si3N4的力学性能和电子结构的第一性原理研究

采用基于密度泛函的第一性原理方法研究了(Si_3-xCu_x)N₄(x=0,0.25,0.5,0.75,1)晶体的稳定性、力学性能和电子结构,分析了Cu掺杂对β-Si₃N₄力学性能的影响机制.结果表明,(Si_3-xCu_x)N₄为热力学稳定结构,Cu掺杂降低了β-Si₃N₄的稳定性.由弹性常数和Voigt-Reuss-Hill近似看出,(Si_3-xCu_x)N₄满足波恩力学稳定性判据,Cu掺杂使得β-Si₃N₄的体模量、剪切模量和杨氏模量降低,当x=0时,(Si_3-xCu_x)N₄的体模量、剪切模量和杨氏模量最大,分别为234.3 GPa、126.7 GPa和322.1 GPa.根据泊松比和G/B值判断出(...     

(<Emphasis Type="Italic">δ</Emphasis>,<Emphasis Type="Italic">δ</Emphasis>′)-continuity on generalized topological spaces

We introduce the notion of (δ,δ′)-continuous functions on generalized topological spaces and investigate characterizations for such functions. We study the relationship between (δ,δ′)-continuity and several types of continuity on generalized topological spaces.