Structure Analysis of Needle-like Copper Tantalum Trisulfide Crystals by XPS and Raman Spectroscopy

High-quality needle-like CuTaS3 single crystals have been synthesized through a chemical vapor transport(CVT)process.Crystallographic data show the special double chains of edge-sharing TaS6 octahedra....     

Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the microscopic structures and dynamics in KSCN aqueous solutions.Results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements.The Jorgensen/TIP4P model is found to provide the best reproduction of clustering properties such as percentage of clustered ions,cluster-size distribution,concentration dependence of the water,and ion-rotation time constants.     

3-甲基-4-对甲基苯基-5-(2-吡啶)-1,2,4-三唑桥联的双核铜配合物的磁性理论研究

采用对称性破损态方法结合密度泛函理论,选用反铁磁双核配合物[Cu2(MMBPT)2Cl4(H2O)2.5](MMBPT=3-甲基-4-对甲基苯基-5-(2-吡啶)-1,2,4-三唑)作为研究对象,通过与实验数据相比较,探讨了不同密度泛函方法与基组对计算铜配合物交换耦合常数的准确度.结果表明,4种混合密度泛函DFT(B3LYP,B3P86,B3PW91和PBE0)的计算结果都能和实验所观察到的值-31cm-1符号一致,但只有B3PW91方法得到的结果和实验结果吻合程度最好,同时采用方法B3PW91方法计算所得的交换耦合常数Jab对基组的依赖性较大.研究表明,2个Cu(Ⅱ)离子之间弱的反铁磁相互作用主要源于单占据分子轨道SOMOs小的能量劈裂.     

级联光栅结合Sagnac环的可调谐光纤激光器

提出并验证了一种单-双波长可调谐掺铒光纤激光器。利用级联光纤布拉格光栅(Cascaded Fiber Bragg gratings,Cascaded FBGs)结合Sagnac环结构所产生的复合滤波效应,实现较高精细度滤波,并通过调节环内偏振控制器(Polarization Controller,PC),引入双折射效应,得到波长可调谐的光纤激光器。基于耦合模理论并使用传输矩阵法对该结构的传输特性进行了分析,在此基础上搭建实验系统,验证了理论分析的正确性。实验结果表明:通过调节PC,激光器输出激光的波长范围约为1 555.644～1 556.112 nm,双波长间隔的可调范围约为0.108～0.452 nm,单-双波长的边模抑制比(SMSR)均高于40 dB;在稳定性测试中,输出单-双波长激光的波长最大漂移量小于0.008 nm。该方法具有结构简单、调谐方便、易于实现且精细度较高的优点,可应用于密集波分复用及全光通信系统等领域。     

A simple,rapid and reliable liquid chromatography–mass spectrometry method for determination of methotrexate in human plasma and its application to therapeutic drug monitoring

A simple, rapid and reliable liquid chromatography–electrospray ionization tandem mass spectrometry method was established and validated for the determination of methotrexate in human plasma. After a straightforward protein precipitation by acetonitrile–water (70:30, v/v), methotrexate (MTX) and p‐aminoacetophenone (used as internal standard, IS) were separated on a Column C₁₈ column (50 × 2.1 mm, 3 µm; Column Technology, Fremont, CA, USA) using a gradient elution with mobile phase of acetonitrile and 0.03% acetic acid aqueous solution at a flow rate of 0.5 mL/min. The total chromatographic runtime was 5 min for each injection. Quantification detection was performed in a triple‐quadruple tandem mass spectrometer under positive mode monitoring the following mass transitions: m/z 455.3 → 308.3 for MTX and m/z 136.1 → 94.4 for IS. The calibration curve was linear over the range of 0.05–25.0 µmol/L with a lower limit of quantification of 0.05 µmol/L. The intra‐ and interday precisions were <5.2%, the accuracy varied from ?4.1 to 4.5%. The recovery was >94%. The LC‐MS/MS method showed an excellent agreement with the existing HPLC‐UV method using Passing–Bablok regression and Bland–Altman difference plot analysis. The validated LC‐MS/MS can be successfully applied to the routine therapeutic drug monitoring of MTX in clinical laboratories. Copyright © 2015 John Wiley & Sons, Ltd.     

Quantum dots modified with the Al(III)-pefloxacin complex as a novel bioprobe for the sensitive turn-on and dual-fluorescence detection of dsDNA

Microchimica Acta - We describe a novel fluorescent bioprobe for the sensitive and selective detection of double-stranded DNA (dsDNA). It consists of quantum dots (Q-dots) whose fluorescence is...     

Effect of Cu Doping on the SCR Activity of Mn‒Ce/ATP Catalyst

In this study, the Cu-doped Ce?Mn/ATP denitration catalyst was prepared by impregnation method and heterogeneous precipitation method and its denitrification performance was tested. It was found that the denitrification effect was obviously improved after Cu doping. And the denitration effect of the catalyst prepared by the heterogeneous precipitation method was better and the denitrification rate was above 98%. Under this method, n(Cu: Mn) = 1 had the best denitration effect, with a maximum of 99.76%. The prepared catalysts were characterized by means of XRD, XPS, BET, and SEM. The results showed that CuMn₂O₄ and CuO appeared in the Cu doped catalysts. Moreover, the doping of Cu enriched the pore structure and surface morphology of the catalyst, so that the catalyst showed good denitrification performance.