Co-B/γ-Al2O3非晶态催化剂的制备及其催化乳酸乙酯液相加氢性能

采用浸渍-还原法制备了负载型Co-B/γ-Al₂O₃非晶态合金催化剂, 并将其应用于乳酸乙酯液相加氢制备1,2-丙二醇(1,2-PDO)反应中, 研究了其催化加氢性能. 采用电感耦合等离子体(ICP)发射光谱仪、X射线衍射(XRD)仪、透射电子显微镜(TEM)、差示扫描量热(DSC)、X射线光电子能谱(XPS)等手段对催化剂的性能进行了表征, 考察了制备条件对催化剂性能的影响. 结果表明, 新鲜的Co-B/γ-Al₂O₃催化剂具有非晶态结构, Co-B均匀地分散在载体γ-Al₂O₃上. 随着Co负载量的增加, 催化剂的热稳定性提高, 催化剂表面Co/B原子比增加. 当金属Co理论负载量为30%(质量分数, w)时, Co-B/γ-Al₂O₃催化剂表现出最高的加氢催化性能, 在160 ℃, 氢气压力为6.0 MPa条件下反应9 h, 乳酸乙酯的转化频率(TOF)为1.41 h^-1, 转化率达到93.63%, 1,2-丙二醇的选择性达到96.10%. 催化剂的加氢性能取决于其分散均匀的Co-B纳米粒子、较高的表面Co/B原子比及Co和B之间的电子转移效应.     

Conceptual design of Hefei advanced light source

The conceptual of Hefei Advanced Light Source, which is an advanced VUV and Soft X-ray source, was developed at NSRL of USTC. According to the synchrotron radiation user requirements and the trends of SR source development, some accelerator-based schemes were considered and compared; furthermore storage ring with ultra low emittance was adopted as the baseline scheme of HALS. To achieve ultra low emittance, some focusing structures were studied and optimized in the lattice design. Compromising of emittance, on-momentum and off-momentum dynamic aperture and ring scale, five bend acromat (FBA) was employed. In the preliminary design of HALS, the emittance was reduced to sub nm·rad, thus the radiation up to water window has full lateral coherence. The brilliance of undulator radiation covering several eVs to keVs range is higher than that of HLS by several orders. The HALS should be one of the most advanced synchrotron radiation light sources in the world.     

Conceptual design of Hefei Advanced Light Source (HALS) injection system

The Hefei Advanced Light Source(HALS) is a super low emittance storage ring and has a very short beam life time. In order to run the ring stablely, top-up injection will be necessary. The injection system will greatly affect the quality of beam. This article first gives a physics design of the injecting system. Then the injecting system is tracked under different errors. The responses of storage beam and injecting beam are given in the article.     

烃基酚类化合物对四膜虫毒性的定量结构-活性相关研究

在B3LYP/6-311G*水平上全优化计算了41个烃基苯酚的量子化学参数,连同取代烃基位置编码参数共同表征有机物的分子结构,应用基于预测的模型变量选择方法(VSMP)选择描述子最佳子集,建立了偶极距(μ)和分子平均极化率(α)与烃基苯酚对梨形四膜虫水生毒性pIGC50 两变量线性QSAR模型,模型的相关系数r为0.9434,均方根误差RMSE为0.2548,LOO交叉验证相关系数Q为0.9170,均方根误差RMSV为0.3066;为检验模型的稳定性和预测能力,将41个样本分作了奇数集和偶数集,分别建立了模型,并用y-Randomization方法对全部样本、奇数集和偶数集所建立的模型进行了检验;建立的奇数集和偶数集模型均满足Tropsha研究小组建议的预测能力标准.     

HQSAR预测内分泌干扰物的雄激素活性

环境中的内分泌干扰物(Endocrine disrupting chemicals,EDCs)如雄激素类物质,能够干扰人类和野生动物的内分泌功能,影响体内激素的合成、分泌、作用和代谢等各个环节,从而对个体的生殖、发育等产生多方面的影响,并引起种种负面生物学效应~([1]).     

锂离子电池正极材料 Li2CoxMn1-xSiO4的合成及电化学性能研究

采用水热辅助溶胶凝胶法及球磨包碳技术合成Li2CoxMn1-xSiO4(x=0、 0.1、0.3、0.5、1)与碳纳米管复合材料,X 射线衍射（XRD） 、扫描电镜（SEM）表征复合材料的结构与形貌。用循环伏安（CV） ,交流阻抗（EIS） ,充放电曲线测试材料的电化学性能,并与 Li2MnSiO4/C 和 Li2CoSiO4/C 进行对比。掺钴可以改善Li2MnSiO 4电极的倍率放电性能。     

大气有机硫酸酯化合物的特征及形成机制

本文总结了大气二次有机气溶胶的重要组分——有机硫酸酯化合物的特征及其形成机制的研究进展,并对相关研究进行了展望。近年来,通过实验室模拟与欧美地区的实际大气气溶胶样品的分析对比,发现有机硫酸酯化合物多由异戊二烯、α-/β-蒎烯以及其他单萜烯和倍半萜烯等经OH自由基、NO₃自由基或臭氧氧化后的反应产物与硫酸或硫酸盐气溶胶进一步反应而形成。有机硫酸酯化合物也可以通过硫酸或硫酸盐气溶胶反应性获取乙二醛等羰基化合物而形成。硫酸盐气溶胶酸性的增强会促进有机硫酸酯化合物的生成。有机硫酸酯化合物在水溶液中比较稳定,强酸性条件下才会发生水解作用。目前有机硫酸酯化合物的有效检测手段是离线电喷雾电离质谱(electrospray ionization mass spectrometry, ESI-MS)或在线气溶胶质谱(aerosol mass spectrometry, AMS)方法。     

取代基对多取代氮苄叉苯胺化合物分子桥键（CH=N）的13C NMR和1H NMR的影响

Fifty-three samples of multi-substituted benzylideneanilines XArCH=NArYs (abbreviated XBAYs) were synthesized and their NMR spectra were determined. An extensional study of substituent effects on the ¹H NMR chemical shifts (^δH(CH=N)) and ¹³C NMR chemical shifts (^δC(CH=N)) of the CH=N bridging group from di-substituted to multi-substituted XBAYs was made based on a total of 182 samples of XBAYs, together with the NMR data of other 129 samples of di-substituted XBAYs quoted from literatures. The results show that the substituent specific cross-interaction effect parameter (Δ(Σσ)²)plays an important role in quantifying the ^δC(CH=N) values of XBAYs, but it is negligible for quantifying the ^δH(CH=N) values; the other substituent parameters also present different influences on the ^δC(CH=N) and ^δH(CH=N). On the whole, the contributions of X and Y to the ^δC(CH=N) of XBAYs are balanced, but the ^δH(CH=N) values of XBAYs mainly rely on the contributions of X.     

基于系统动力学模型的青岛市水资源承载力研究

在全面分析青岛市水资源现状的基础上,利用系统动力学方法建立了青岛市水资源承载力仿真模型,并对模型的有效性进行了检验.通过改变模型相关决策参数,仿真模拟了自然延续型、经济发展型、节水发展型、综合发展型4种不同方案下青岛市2011-2030年水资源承载力的动态变化情况.结果 表明,综合发展型方案是保证青岛市水资源可持续利用...     

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分别采用机械打磨去镍加热镀锡工艺和反电镀去镍加电刷镀银工艺制作一对接头,然后对接头进行低温直流测试,测得前者的直流电阻为1.98n-,后者的直流电阻为1.53n-。对比分析可知,反电镀去镍和电镀银工艺更有效、更简单。这些工艺研究对ITER校正场线圈超导接头的制作具有重要指导意义。