One-pot synthesis of uniform hollow cuprous oxide spheres fabricated by single-crystalline particles via a simple solvothermal route

Uniform Cu₂O hollow spheres fabricated by single-crystalline particles (smaller than 20 nm) are facile synthesized in ethylene glycol (EG) solution by a simple solvothermal route without using pre-fabricated templates and reductive agents. EG in this protocol is not only used as a solvent, complexing agent, and reducing agent, but also served as a structure-directing agent for the formation of hollow structure. By control of reaction conditions, such as reaction time, temperature, and the anions, the morphology and structure of the hollow spheres can be tuned. A coordination adsorption and oriented attachment and Ostwald ripening mechanism is proposed for explaining the formation process of hollow Cu₂O spheres in EG solution; and importantly, the hollow Cu₂O spheres exhibit an excellent property for the electro-catalytic oxidization of ascorbic acid in acetic acid buffer solution. Moreover, the hollow spherical Cu₂O particles could be potentially applied in catalysis, sensor, and as model for fundamental research.     

NA样本下线性模型估计矩相合性

在NA样本下讨论了线性回归模型最小二乘估计的r阶矩相合性,并在02时推广了相关文献之结论.     

一种在二步相移数字全息中实现准确相移的方法

相移数字全息中的相移准确性决定了重建结果的质量,本文提出了在二步相移数字全息中.实现准确相移的方法.该方法使用数字电压源开环控制普通的压电陶瓷微位移器,通过连续以微小的间隔来改变施加在压电陶瓷微位移器上的电压,可以获得一系列对应于不同相移角的全息图像,进而可以利用这些全息图像重建出来物光波在全息面上的强度分布.实验中采...     

火焰曲率对H_2扩散火焰NO排放影响的数值研究

使用不同的H_2/O_2化学反应机理和NO_x化学反应机理模拟了平面对冲火焰。通过和实验数据比较确定了最优的化学反应机理。使用该化学反应机理模拟了管形对冲火焰。通过对比平面拉伸火焰和管形拉伸火焰,突出了火焰曲率对H_2扩散火焰温度和NO排放的影响。分析显示正曲率提高火焰温度,负曲率降低火焰温度,由于NO生成对温度的敏感性,正曲率火焰的NO排放明显高于平面火焰,反之,负曲率火焰的NO排放大大低于平面火焰。     

ICP-AES测定高含量锌、镉和铜

采用ICP-AES测定高含量锌、镉和铜,选择了最佳仪器工作条件和样品处理方法。在实验优选条件下,对铜镉渣中铜的含量为8%—12%;镉的含量为35%—38%;锌的含量为21%—23%进行了测定。回收率分别为铜99.8%—100.0%,镉98.3%—99.9%,锌99.3%—99.5%。     

ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability

Predicting compound chemical stability is important because unstable compounds can lead to either false positive or to false negative conclusions in bioassays. Experimental data (COMDECOM) measured from DMSO/H₂O solutions stored at 50 °C for 105 days were used to predicted stability by applying rule-embedded naïve Bayesian learning, based upon atom center fragment (ACF) features. To build the naïve Bayesian classifier, we derived ACF features from 9,746 compounds in the COMDECOM dataset. By recursively applying naïve Bayesian learning from the data set, each ACF is assigned with an expected stable probability (p _s ) and an unstable probability (p _uns ). 13,340 ACFs, together with their p _s and p _uns data, were stored in a knowledge base for use by the Bayesian classifier. For a given compound, its ACFs were derived from its structure connection table with the same protocol used to drive ACFs from the training data. Then, the Bayesian classifier assigned p _s and p _uns values to the compound ACFs by a structural pattern recognition algorithm, which was implemented in-house. Compound instability is calculated, with Bayes’ theorem, based upon the p _s and p _uns values of the compound ACFs. We were able to achieve performance with an AUC value of 84 % and a tenfold cross validation accuracy of 76.5 %. To reduce false negatives, a rule-based approach has been embedded in the classifier. The rule-based module allows the program to improve its predictivity by expanding its compound instability knowledge base, thus further reducing the possibility of false negatives. To our knowledge, this is the first in silico prediction service for the prediction of the stabilities of organic compounds.     

单个水分子对HO2+H2S反应主通道影响的理论研究

采用CCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(2df,2p)方法对HO2+H2S反应及单分子水参与其主通道的微观机理和速率常数进行了研究.结果表明,HO2+H2S反应主通道为生成产物为H2O2+HS的通道,其表观活化能为14.94 kJ/mol.考虑单分子水对主产物通道的影响发现,所得的势能面比无水参与的反应复杂得多,经历了H2O…HO2+H2S(RW1),HO2…H2O+H2S(RW2)和H2O…H2S+HO2(RW3)3个通道,RW1~RW6共6个路径.其中通道RW1是水分子参与HO2+H2S反应主通道的优势通道.在216.7~298.2K温度范围内通道RW1的有效速率常数呈现出正温度系数效应,在298 K时,k’RW 1/ktotal达到54.2%,表明在实际大气环境中水分子对HO2+H2S反应的主通道具有明显影响.     

Study of Interactions and Association Thermodynamics Between Sudan Red and Sodium Dodecyl Sulfate in Microemulsions

The absorption spectrum of Sudan red III (SR) in oil solutions and a series of O/W microemulsion with surfactant sodium dodecyl sulfate (SDS) has been determined by the UV-Vis spectrophotometer. We found that an association interaction existed between the stain SR and anionic surfactant SDS in water/mixed oil/SDS microemulsions. By measuring the absorbance of Sudan red in a series of microemulsions which has different R values and using the appropriate association models to analyze the experimental data, we obtain the association constants of SR and SDS, and the values of thermodynamics functions of associationΔ_r G _m has also been calculated from the association constants.     

Comparative study on structure and properties of titanium/silicon mono‐ and co‐doped amorphous carbon films deposited by mid‐frequency magnetron sputtering

The titanium/silicon mono‐ and co‐doped amorphous carbon films were deposited by mid‐frequency magnetron sputtering Ti target, Si target, and Ti80S20 alloy target, respectively. The effects of doped elements on the composition, surface morphology, microstructure, and mechanical and tribological properties of the films were investigated. The results reveal that the ratio of sp³ and sp² carbon bonds of the films is regulated between 0.28 and 0.62 by a combination of Ti and Si dopant. The addition of small amounts of silicon leads to an increase in sp³ bonds and disorder degree of the sp² carbon. The co‐doped film exhibits significantly superior friction performance than the mono‐doped films. The ultra‐low friction (μ < 0.01) was achieved under a load of 2 N in ambient air with 40% RH. By comparing to the mono‐and co‐doped films, it is thought that the sp³/sp² ratio of the films may play a key role for the superlow friction. Copyright © 2013 John Wiley & Sons, Ltd.