橡胶基复合靶抗贯穿特性的近似分析方法

采用体积含量加权的方法确定了复合靶等效状态方程参数,采用纤维含量平方外推的方法确定了复合靶的等效强度。然后利用球腔膨胀和柱腔贯穿相结合的方法提出了一种分析计算钢球贯穿橡胶基复合靶的近似分析模型。计算方法简明、高效,而且对剩余速度和临界穿透速度等的计算结果与已有实验有良好的符合。     

B2型钽钨有序合金的声子色散关系的研究

应用改进分析型嵌入原子法模型和晶格动力学理论,计算了金属钽和钨以及B2型钽钨有序合金的原子力常数和动力学矩阵,模拟了金属钽和钨沿[ζ00]、[ζζ0]和[ζζζ]三个对称方向以及B2型钽钨有序合金沿[ζζ0]、[11ζ]、[ζζζ]和[ζ00]四个对称方向的声子色散曲线,并分析了B2型钽钨有序合金的振动特性.结果表明:金属钽和钨的声子色散曲线的模拟结果和实验值符合较好,特别在低频附近二者几乎一致;B2型钽钨有序合金中既有声频振动支又有光频振动支,光频支的振动频率均大于声频支的振动频率,且光频带和声频带之间由宽度约为0.82THz的空带隔开;在[ζζ0]对称方向上有六个独立振动模,在[11ζ]、[ζζζ]和[ζ00]对称方向上六个振动模均兼并为四个独立振动模,且各振动支的振动方向不尽相同.     

Colorimetric and visual determination of melamine by exploiting the conformational change of hemin G-quadruplex-DNAzyme

We report on the detection of trace quantities of melamine (MA) by a colorimetric method that exploits the conformational change of hemin G-quadruplex-DNAzyme. The addition of MA to hemin G-quadruplex-DNAzyme structure containing thymine bases causes the thymine in the DNAzyme to interact with MA via a stable triple H-bond and leads to a conformational change. This, in turn, affects the peroxidase-like activity of hemin which is determined colorimetrically at 450 nm by adding 3,3’,5,5’-tetramethylbenzidine and hydrogen peroxide. The method was applied to the colorimetric determination of MA over a wide range of concentrations (0.2 to 24 μM) with a detection limit of 80 nM. The effect also can be detected with bare eyes. The method was successfully applied to the determination of MA in spiked milk powder.

Superderivation Algebras of Modular Lie Superalgebras of (O)-Type

The authors consider a family of finite-dimensional Lie superalgebras of O-type over an algebraically closed field of characteristic p > 3. It is proved that the Lie superalgebras of O-type are simple and the spanning sets are determined. Then the spanning sets are employed to characterize the superderivation algebras of these Lie superalgebras. Finally, the associative forms are discussed and a comparison is made between these Lie superalgebras and other simple Lie superalgebras of Cartan type.     

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Developing chemicals that inhibit checkpoint kinase 1 (Chk1) is a promising adjuvant therapeutic to improve the efficacy and selectivity of DNA-targeting agents. Reliable prediction of binding-free energy and binding affinity of Chk1 inhibitors can provide a guide for rational drug design. In this study, multiple docking strategies and Prime/Molecular Mechanics Generalized Born Surface Area (Prime/MM-GBSA) calculation were applied to predict the binding mode and free energy for a series of benzoisoquinolinones as Chk1 inhibitors. Reliable docking results were obtained using induced-fit docking and quantum mechanics/molecular mechanics (QM/MM) docking, which showed superior performance on both ligand binding pose and docking score accuracy to the rigid-receptor docking. Then, the Prime/MM-GBSA method based on the docking complex was used to predict the binding-free energy. The combined use of QM/MM docking and Prime/MM-GBSA method could give a high correlation between the predicted binding-free energy and experimentally determined pIC(50) . The molecular docking combined with Prime/MM-GBSA simulation can not only be used to rapidly and accurately predict the binding-free energy of novel Chk1 inhibitors but also provide a novel strategy for lead discovery and optimization targeting Chk1.     

Porous Cu-NiO modified glass carbon electrode enhanced nonenzymatic glucose electrochemical sensors

Porous Cu-NiO nanocomposites were successfully prepared by calcination of the Cu-Ni(OH)(2) precursor at 400 °C for 2 h. During the process of calcination, Ar was used to deaerate O(2). The structure and morphology of Cu-NiO were characterized by X-ray diffraction spectrum (XRD), energy dispersive X-ray analyses (EDX), transmission electron microscopy (TEM), and scanning electron microscopy (SEM). Using porous Cu-NiO nanocomposites, a simple non-enzymatic amperometric sensor has been fabricated (Cu-NiO/GCE) and evaluated by electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV) and typical amperometric method. When applied to detect glucose by the amperometric method, Cu-NiO/GCE produced an ultrahigh sensitivity of 171.8 μA mM(-1), with a low detection limit of 0.5 μM (S/N = 3). What's more, interference from common co-existing species, such as UA, AA, and fructose can be avoided at the sensor. Results in this study imply that porous Cu-NiO nanocomposites are promising nanomaterials for the enzyme-free determination of glucose.     

沥青基球形活性炭对葡萄糖分子的吸附行为研究

考察了沥青基球形活性炭(PSAC)对葡萄糖分子的吸附行为,以探讨其治疗糖尿病的可能性.在不同吸附时间、不同活性炭用量及不同浓度等条件下,测定沥青基球形活性炭对葡萄糖分子的吸附量,根据Langmuir和Freundlich等温线方程对吸附等温线数据进行拟合,检验实验数据与方程的吻合度,确定方程参数.同时,研究了葡萄糖和α-淀粉酶在沥青基球形活性炭上的竞争吸附行为.结果表明,所选用沥青基球形活性炭对葡萄糖分子的吸附在5h内达到吸附平衡;葡萄糖的初始浓度为3g/时,平衡吸附量为71mg/g;平衡吸附量受葡萄糖分子空间构象的影响,且随葡萄糖浓度的升高而增加,吸附等温线数据与Langmuir方程吻合,说明该吸附为单分子层吸附.在葡萄糖分子和α-淀粉酶的共存环境下,沥青基球形活性炭对葡萄糖有较好的吸附选择性.     

Synthesis of Ni2P promoted trimetallic NiMoW/γ-Al2O3 catalysts for diesel oil hydrotreatment

The Ni2P promoted and γ-Al2O3 supported NiMoW sulfide catalyst consisting of 4 wt% Mo, 22 wt% W, 2 wt% Ni and 2.5 wt% Ni2P was synthesized by a co-impregnation method. The catalysts were characterized by N2 adsorption-desorption, X-ray diffraction (XRD), diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy, NH3 temperature-programmed desorption (NH3-TPD) and transmission electron microscopy (TEM). The results showed that Ni2P, Ni, Mo and W species were highly dispersed over γ-Al2O3. The hydrodesulfurization (HDS) of dibenzothiophene (DBT) showed that the presence of Ni2P brought a strong promotional effect on the HDS activity, which was further confirmed by the HDS and hydrodenitrogenation (HDN) of diesel oil under industrial conditions. The enhancement in HDN activity and stability by Ni2P addition could be attributed more to the effect of new active sites of Ni2P than that of acidity modification. The as-prepared Ni2P-NiMoW/γ-Al2O3 catalyst showed better hydrotreating performance than NiMoW/γ-Al2O3 and commercial catalysts.     

Fluorescent chemodosimeter for Cys/Hcy with a large absorption shift and imaging in living cells

A novel molecule T1 with efficient intramolecular charge transfer was designed as a fluorescent chemodosimeter for cysteine (Cys) and homocysteine (Hcy). Upon addition of Cys/Hcy, T1 exhibited greatly enhanced fluorescence intensity as well as a large absorption peak shift (70 nm), and can be used for bioimaging of Cys/Hcy in living cells and detection in human plasma by visual color change. The detection mechanism was proved by (1)H NMR, mass spectrometry analysis and Gaussian calculations.