Accurate double many‐body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

An accurate single‐sheeted double many‐body expansion potential energy surface is reported for the title system. A switching function formalism has been used to warrant the correct behavior at the and dissociation channels involving nitrogen in the ground and first excited states. The topographical features of the novel global potential energy surface are examined in detail, and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel surface can be using to treat well the Renner–Teller degeneracy of the and states of . Such a work can both be recommended for dynamics studies of the reaction and as building blocks for constructing the double many‐body expansion potential energy surface of larger nitrogen/hydrogen‐containing systems. In turn, a test theoretical study of the reaction has been carried out with the method of quantum wave packet on the new potential energy surface. Reaction probabilities, integral cross sections, and differential cross sections have been calculated. Threshold exists because of the energy barrier (68.5 meV) along the minimum energy path. On the curve of reaction probability for total angular momentum J = 0, there are two sharp peaks just above threshold. The value of integral cross section increases quickly from zero to maximum with the increase of collision energy, and then stays stable with small oscillations. The differential cross section result shows that the reaction is a typical forward and backward scatter in agreement with experimental measurement result. © 2013 Wiley Periodicals, Inc.     

The Influence on Interfacial Tension of the Combination of Anionic and Cationic Surfactants: Alkyl Sulfonate/Alkyltrimethylammonium Bromide

Mioellization of aqueous mixture of sodium octyl sulfonate ( C₈As )/ cetyltrimethylammonium bromide (CTAB) and sodium dodecyl sulfonate (C₁₂As)( CTAB in the presence of sodium bromide has been studied by surface tension measurement. Nonideal solution theory has been used to calculate the molecular interaction parameters (β^M and β^s). The oil-aqueous interfacial tensions of C₁₂As/ CTAB, C₈As/CTAB, C₁₂As/dodecyl trimethylammonium bromide (DTAB) systems were also measured. We studied the influence of the surfactant concentration, surfactant molar fraction ratio, hydrocarbon chain length, added NaCl and alcohol concentration on the interfacial tension.     

Study on sorption of U(VI) onto ordered mesoporous silicas

The mesoporous silicas (MCM-41 and MCM-48) are synthesized by hydrothermal method, which are characterized by XRD and BET techniques. The application of mesoporous silicas for the sorption of U(VI) from aqueous solution are studied by using batch technique under ambient condition. The effects of contact time, solid-to-liquid ratio (m/V), solution pH, ionic strength and temperature are determined, and the results indicate that the sorption of U(VI) to MCM-41 or MCM-48 are strongly dependent on pH values but independent of ionic strength. Compared with Langmuir model, the sorption isotherms can be simulated by Freundlich model well according to the high relative coefficients. The parameters for Langmuir and Freundlich sorption isotherms are calculated from the temperature at 298, 318 and 338 K, respectively, and the results suggest that the sorption of U(VI) on MCM-41 or MCM-48 is a spontaneous and exothermic process. In contrast to its sorption capacity for U(VI), MCM-48 is a suitable material for the preconcentration of U(VI) from large volumes of aqueous solutions.     

改性Y型分子筛对FCC汽油脱硫性能的研究

采用液相离子交换法制备了Cu(I)Y、NiY、CeY分子筛,利用XRD、ICP/MS、N₂吸附脱附等技术对其物化性质进行了表征,使用固定床技术和色谱-硫化学发光检测(SCD)偶联技术系统考查了改性Y分子筛对FCC汽油的选择性吸附脱硫性能,着重探讨了FCC汽油选择性吸附脱硫过程中硫化物的脱除规律。结果表明,不同金属阳离子改性的Y分子筛对FCC汽油中不同硫化物选择性有所不同,对CeY分子筛:2-甲基-5-乙基噻吩<噻吩3硫醇< C₂噻吩<2或3-甲基噻吩<苯并噻吩<3,4-二甲基噻吩≈2,3,4-三甲基噻吩<四氢噻吩,而NiY与Cu(I)Y选择性相同:C₃硫醇<2-甲基-5-乙基噻吩2噻吩<2或3-甲基噻吩<噻吩<苯并噻吩<3,4-二甲基噻吩≈2,3,4-三甲基噻吩<四氢噻吩,改性Y分子筛对噻吩及小分子烷基取代噻吩类硫化物的选择性较差。     

母乳中溴代/氯代阻燃剂及其代谢产物的分析检测方法

建立了低分辨气相色谱-负化学源质谱法(GC/NCI-LRMS)定性与定量检测母乳中的溴代/氯代阻燃剂及其代谢产物的方法。所检测的溴代/氯代阻燃剂及其代谢产物分为中性化合物和羟基化合物两部分。采用RTX-1614(30 m)作为色谱分离柱,在优化的色谱条件下对8种多溴联苯醚PBDEs(包括BDE209)及其甲氧基代谢产物MeO-PBDEs,多种其它阻燃剂及代谢物等中性化合物同时进行了分离检测;采用DB-5(30 m)作为色谱分离柱,在优化的色谱条件下分离检测了9种羟基多溴联苯醚OH-PBDEs。在母乳样本中加入代用标准或内标,经过超声提取、液液萃取、硅胶净化和浓缩定容等预处理后,分别对中性和羟基化合物进行测定。十溴联苯醚、其它多溴联苯醚、甲氧基多溴联苯醚、得克隆及脱氯产物、其它阻燃剂等中性化合物,及羟基多溴联苯醚在两个添加浓度水平的回收率分别为66.5%～75.4%,84.2%～126.4%,60.9%～115.1%,86.7%～104.9%,42.9%～113.8%和64.7%～129.5%;中性化合物的相对标准偏差均小于22%,羟基化合物的相对标准偏差均小于30%。利用本方法对我国电子垃圾拆解区人体母乳中的目标物进行了分析检测,结果可靠。     

Decatungstate Incorporated Metal-organic Framework for Degradation of Rhodamine B under Sunlight Irradiation

A new decatungstate incorporated metal-organic framework {[Co2（bpdo）5（H2O）n- W10O32]}n·nbpdo·2nH2O（1, bpdo = 4,4＇-bis（pyridine-N-oxide） has been synthesized through a one-step hydrothermal reaction and characterized by elemental analyses, IR, solid UV-vis absorption spectra, and single-crystal X-ray diffraction. The structural analysis indicates that 1 displays a one-dimensional ladder structure with [W10O32]4- as guest incorporated by electrostatic interaction. The photocatalytic property of the framework toward a rhodamine B （RhB） solution was also investigated. The results indicated that compound 1 possesses high photocatalytic activity in heterogeneous system under sunlight irradiated.     

Synthesis, properties and electropolymerization of starshaped oligothiophenes with hexakis(fluoren-2-yl)benzene as core

Star-shaped oligothiophenes with hexakis(fluoren-2-yl)benzene (HFB) as cores were designed and synthesized. Grafting thiophene units to HFB results in a bond flattening of the core, and makes the molecules a flipping-twist shape. Their thermal, photophysical and electrochemical properties were studied. Highly cross-linked conjugated polymers can be produced by electropolymerization of T1-T3.     

The effects of fluorescent probes on model membrane organization: photo-induced lipid sorting and soft structure formation

Liquid crystalline phase behaviour in model cell membranes prepared in-vitro has generated an enormous amount of interest in recent years and the phase diagrams of various bio-mimetic mixtures explored. Most recently photo-induced oxidation in fluorescently labelled membranes has been shown to influence these phase diagrams and can be used to generate interesting membrane-based geometries based on differences in membrane composition. In this article the different phases observed in model membranes will be discussed. Methods used to study these systems and recent developments in photo-stimulated phase changes are described along with areas for future investigation.     

Enhancing the Cellulose-Degrading Activity of Cellulolytic Bacteria CTL-6 (Clostridium thermocellum) by Co-Culture with Non-cellulolytic Bacteria W2-10 (Geobacillus sp.)

The effect of a non-cellulolytic bacterium W2-10 (Geobacillus sp.) on the cellulose-degrading activity of a cellulolytic bacterium CTL-6 (Clostridium thermocellum) was determined using cellulose materials (paper and straw) in peptone cellulose solution (PCS) medium under aerobic conditions. The results indicated that in the co-culture, addition of W2-10 resulted in a balanced medium pH, and may provide the required anaerobic environment for CTL-6. Overall, addition of W2-10 was beneficial to CTL-6 growth in the adverse environment of the PCS medium. In co-culture with W2-10, the CTL-6 cellulose degradation efficiency of filter paper and alkaline-treated wheat straw significantly increased up to 72.45 and 37.79 %, respectively. The CMCase activity and biomass of CTL-6 also increased from 0.23 U ml^?1 and 45.1 μg ml^?1 (DNA content) up to 0.47 U ml^?1 and 112.2 μg ml^?1, respectively. In addition, co-culture resulted in accumulation of acetate and propionate up to 4.26 and 2.76 mg ml^?1. This was a respective increase of 2.58 and 4.45 times, in comparison to the monoculture with CTL-6.     

Preparation of Hyaluronic Acid Micro-Hydrogel by Biotin–Avidin-Specific Bonding for Doxorubicin-Targeted Delivery

Hyaluronic acid is a naturally ionic polysaccharide with cancer cell selectivity. It is an ideal candidate material for delivery of anticancer agents. In this study, hyaluronic acid (HA) micro-hydrogel loaded with anticancer drugs was prepared by the biotin–avidin system approach. Firstly, carboxyl groups on HA were changed into amino groups with adipic acid dihydrazide (ADH) to graft with biotin by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride named as HA–biotin. When HA–biotin solution mixed with doxorubicin hydrochloride (DOX·HCl) was blended with neutravidin, the micro-hydrogels would be formed with DOX loading. If excess biotin was added into the microgel, it would be disjointed, and DOX will be released quickly. The results of the synthesis procedure were characterized by ¹H-NMR and FTIR; ADH and biotin have been demonstrated to graft on the HA molecule. A field emission scanning electron microscope was used to observe morphologies of HA micro-hydrogels. Furthermore, the in vitro DOX release results revealed that the release behaviors can be adjusted by adding biotin. Therefore, the HA micro-hydrogel can deliver anticancer drugs efficiently, and the rate of release can be controlled by biotin-specific bonding with the neutravidin. Consequently, the micro-hydrogel will perform the promising property of switching in the specific site in cancer therapy.