Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

教师修正性反馈对高职理科学生写作中冠词使用的影响

本研究检测了直接和间接两种修正性反馈与国内高职理科学生写作水平的关系。本实验持续五周,将150名学习者分为直接反馈组、间接反馈组及控制组,共安排了一次预先测试,,一次即时后测和一次延时后测,并分别对各组进行考察,结果显示两个实验组进步显著,且直接反馈效果最明显。     

Role of Nd-Ni on structural,spectral and dielectric properties of strontium-barium based nano-sized X-type ferrites

The influence of neodymium and nickel substitution on structural and dielectric parameters was investigated in strontium-barium X-type hexagonal ferrites having composition SrBaCu_2?xNi_xNd_yFe_28?yO₄₆ (x = 0, 0.2, 0.4, 0.6, 0.8, 1 and y = 0, 0.02, 0.04, 0.06, 0.08, 0.1). Sol-gel method was employed for synthesizing these hexagonal ferrites. The XRD plots of all studied materials which were annealed at 1250 °C show single phase characteristics. Lattice parameter ‘c’ increased as a consequence of larger radius of rare earth ion (Nd³⁺) as compared to (Fe³⁺), while lattice parameter ‘a’ showed very small variation. The cell volume was obtained in the range 2508.32–2523.75 (ų). The inclusion of Nd-Ni also affected X-ray density, bulk density and porosity. The FTIR spectroscopy indicated the particular absorption peaks of hexagonal ferrites and it was performed in the range of 500–700 cm^?1. On account of Nd-Ni doping, the dielectric constant, dielectric loss and AC-conductivity showed decreasing trend. The occupancy of Nd³⁺ ions at octahedral site impedes the valence alternation of Fe³⁺; therefore there was decrease in dielectric permittivity. Ac conductivity has been decreased from 9.14 to 6.49 (Ω cm)^?1 at frequency of 2.7 GHz. The Cole-Cole plots of synthesized materials noticeably revealed grain boundary contribution. The appearance of single semi-circle in impedance Cole-Cole graphs confirms the exceptional role of grain boundaries in the conduction process. The considerably lower dielectric parameters of investigated nano X-type ferrites propose their feasibility for high-frequency applications (phase shifters, dielectric resonators, stealth technology etc).     

Classification of the Uncertainty of Measurements

A discussion is given of questions arising when classifying uncertainties from the point of view of the structure of the measurement process.     

Electrocatalysis of chlorine evolution on different materials and its influence on the performance of an electrochemical reactor for indirect oxidation of pollutants

Two different Ti/Pt–Ir materials (commercial and home made) and Ti/PdO + Co₃O₄ were investigated for their electrocatalytic properties versus Cl₂ evolution reaction. The materials were used in a batch electrochemical reactor to treat biologically recalcitrant di-azo compound. An electrochemically driven oxidation, mediated by a Cl₂/Cl⁻ couple, proved efficient for destruction of this complex organic molecule, causing cleavage of the conjugated double bonds and destruction of unsatured bonds. Both Ti/Pt–Ir materials performed well; lower kinetics obtained with the Ti/PdO + Co₃O₄ anode was caused by adsorption of the model compound, evidenced in preliminary voltammetric measurements. The dye oxidation reaction followed the second order kinetics with partial orders in the model compound and (time varying) chlorine concentrations equal to one. Specific energy consumption of 3.12 kWh m⁻³ proved the process more economic than the homogeneous phase oxidation.     

南京老虎山黄土-古土壤剖面不同粒级组分的磁化率及其古气候意义

利用沉降离心法将老虎山黄土-古土壤的酸不溶相分离成<2μm、2～45μm和>45μm三个粒级组分,并分别测定了这些组分和全岩的磁化率。结果表明,无论是全岩,还是三个不同粒级组分,它们的磁化率都可以单独作为长江中下游地区古气候演变的参考指标。其中,<2μm粒级的质量磁化率明显大于全岩和2～45μm、>45μm两粒级,而且其分辨率也明显高于2～45μm和>45μm这两个粒级组分。本实验结果还显示,虽然<2μum的质量磁化率最大,但对全岩质量磁化率的贡献率与2～45μm粒级相当,>45μm粒级的贡献率较低。     

A Profile of Psychologists' Views of Critical Risk Factors for Completed Suicide in Older Adults.

The ability to accurately and reliably predict whether an older adult will commit suicide has eluded clinicians and researchers. A random national sample of psychologists who work with older adults was surveyed regarding their perception of 36 risk factors for completed suicide and indirect self-destructive behavior in older adults. This study produced a profile of psychologists' assessment and treatment practices when working with suicidal older adults. Determining what psychologists consider to be the most salient risk factors for completed suicide is important in identifying a minimum standard that clinicians should follow when assessing older adults. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

金属－橡胶硫化粘接过程中分子取向行为的间接证据

对金属－橡胶热硫化粘接复合体的剥离行为进行了研究，同一粘接试样的双向１８０°剥离试验显示出了巨大的差异。本文分析了弹性材料在硫化过程中的分子行为，并提出了相应的新假设，认为这是由于金属－橡胶在硫化粘接过程中分子取向交联行为所致。这种双向１８０°剥离破坏现象可被看作是金属－橡胶硫化粘接过程中分子取向行为的间接证据。     

用基团贡献法预测纯物质蒸气压

对应状态原理与基团贡献法结合，提出一个新的蒸气压估算方程（ＲＬＹＭ）。通过对烷烃、烯烃、炔烃、环烷烃、环烯烃、醇、环醇、酮、醚、芳烃、酚、萘在内的１７４种有机物质蒸气压实验数据的关联，获得了３０种基团的贡献参数值。新模型的预测精度优于现有的对应状态法，并且对高碳分子仍有较好的估算精度。总的关联误差小于１．１７％。