Sulfur adsorption on Fe(1 1 0): a DFT study

The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers.     

利用电泳技术在不锈钢和铁基底上制备MgB2带材

本文首次报道了利用电泳技术在铁和不锈钢基底上制备MgB2超导带材.电阻测量表明,沉积在铁和不锈钢基底上MgB2带材的超导零电阻转变温度分别为37.5K和31K,超导转变宽度分别为0.3K和1K.磁测量表明,(5K,OT)时不锈钢基底上带材的临界电流密度为6×105(A/cm2).X射线衍射谱和扫描电子显微镜图象表明样品结晶良好,晶粒生长致密.本工艺制备MgB2带材时不受系统真空度的限制,生长迅速,成本低廉,并且可以根据不同的需要任意选择基底的形状和大小.     

Dimer of Bis[trans-5-methyl-2-[2-（4-methoxylphenyl） ethenyl]-benzoxazole]di-μ-nitratosilver（I）

1 INTRODUCTION We are presently involved in the synthesis and photodimerization of the analogues of trans-2-sty- rylbenzoxazole (BOEP), which have been widely reported as fluorescent whiteners and remedies[1]. Some structures of BOEP derivatives and thei…     

HCHO-(DL-苹果酸)-BrO-3-Mn2+-H2SO4体系化学振荡反应动力学研究

研究了HCHO参与下的(DL-苹果酸)-BrO-3-Mn2+-H2SO4化学振荡反应体系的非线性动力学行为,考察了该体系中各反应物的初始浓度范围及主要影响因素. 结果表明,在5.0×10-5～1.0×10-2 mol·L-1范围内, HCHO对振荡反应的诱导期和周期有较大影响,且HCHO浓度的对数lnc(HCHO)与诱导期倒数的对数ln(1/tin)及周期倒数的对数ln(1/tp)均存在线性关系. 诱导期和周期的表观活化参数分别为70.87,55.71 kJ·mol-1. 另外还对HCHO参与下的可能振荡反应机理进行了探讨.     

Fenton 试剂处理2,4-D废水研究

利用Fenton试剂(Fe2+/H2O2)处理含有除草剂2,4-二氯苯氧乙酸(2,4-D)的模拟废水.结果显示,Fenton试剂对2,4-D有很好的去除效果.Fe2+和H2O2的摩尔比为1:20,在H2O2为1/2Qth理论投加量的条件下处理30mtn,2,4-D去除率达到80.0%.考察了Fe2+投加量、Fe2+和H2O2投加比、2,4-D初始浓度和pH等因素对2,4-D降解的影响.通过GC-MS和HPLC检测到反应中间产物有2,4-二氯苯酚、邻氯苯酚和对氯苯酚,氯离子在这些中间产物上释放.通过离子色谱检测到进一步氧化的产物还有小分子酸,如乙醇酸、乙醛酸、顺丁烯二酸,提出了Fenton降解2,4 -D的可能途径.     

Pervaporation of benzene/cyclohexane mixtures using ion-exchange membrane containing copper ions

The sorption, diffusion, and pervaporation (PV) properties of benzene/cyclohexane (Bz/Cx) mixtures on cation-exchange membranes containing copper ions (Cu(II)) were investigated. The equilibrium sorption isotherms of pure vapors in the membranes and the partial solubility of binary solutions in the membranes were described using the UNIQUAC model. The τ_iM and τ_Mi values were 0.978 and 0.591 for Bz, and 0.922 and 0.475 for Cx. The transient regimes of vapor sorption were employed to calculate the concentration-dependent diffusion coefficients. Long’s model sufficiently explained the diffusivity of Bz and Cx in the membranes. The pre-exponential factors were 3×10⁻¹³ m²/s and the plasticization factors were 3.0 and 3.6 for Bz and Cx, respectively. Excellent agreement was found with the experimental results applying the solubility and diffusivity data to simulate the pervaporation performance (flux and selectivity) using the modified Maxwell–Stefan equation. The membrane containing Cu(II) demonstrates better facilitating capability for Bz transport than that with Na(I), mainly due to its preferential sorption property toward Bz. Replacing Na(I) with Cu(II) into a Neosepta membrane resulted in better separation efficiency and higher Bz flux throughout the entire Bz concentration range.     

定常的热传导-对流问题的Galerkin/Petrov最小二乘混合元方法

1.引言 热传导-对流问题是大气动力学中的一个重要的方程,这个方程组也称为强迫耗散的非线性系统方程组,其较Navier-Stokes方程多了一个未知函数温度场,且温度与速度和压力之间存在着复杂的非线性关系.从热动力学可知,任何运动都会产生热量即有温度,而且温度与速度和压力之间必定互相转化,因此对该非线性系统的研究更具有实际意义.[1]先对     

Synthesis and characterization of poly(vinyl alcohol)‐graft‐[poly(D,L‐lactide)/poly(D,L‐lactide‐co‐glycolide)] hydrogels

Poly(D ,L ‐lactide) and poly(D ,L ‐lactide‐co‐glycolide) with various composition and with one methacrylate and one carboxylate end group were synthesized and grafted onto poly(vinyl alcohol) (PVA) via the carboxylate group. The graft copolymers were crosslinked via the methacrylate groups using a free radical initiator. The polymer networks were characterized by means of NMR and studied qualitatively by means of IR spectroscopy. The influence of the glycolide content in the polyester grafts and of the number of ester units in the grafts on thermal properties and swellability were studied as well. The high swellability in water is characteristic of all hydrogels. Differential scanning calorimetry (DSC) showed a single glass transition temperature that occurs in the range between 51 and 69 °C. Thermogravimetric analysis (TGA) of the networks showed the main loss in weight in the temperature range between 290 and 370 °C. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4536–4544, 2007     

Formation of β‐iPP in isotactic polypropylene/ethylene–propylene rubber blends: Effects of preparation method,composition, and thermal condition

The effects of preparation method, composition, and thermal condition on formation of β‐iPP in isotactic polypropylene/ethylene–propylene rubber (iPP/EPR) blends were studied using modulated differential scanning calorimeter (MDSC), wide angle X‐ray diffraction (WAXD), and phase contrast microscopy (PCM). It was found that the α‐iPP and β‐iPP can simultaneity form in the melt‐blended samples, whereas only α‐iPP exists in the solution‐blended samples. The results show that the formation of β‐iPP in the melt‐blended samples is related to the crystallization temperature and the β‐iPP generally diminishes and finally vanishes when the crystallization temperature moves far from 125 °C. The phenomena that the lower critical temperature of β‐iPP in iPP/EPR obviously increases to 114 °C and the upper critical temperature decreases to 134 °C indicate the narrowing of temperature interval, facilitating the formation of β‐iPP in iPP/EPR. Furthermore, it was found that the amount of β‐iPP in melt‐blended iPP/EPR samples is dependent on the composition and the maximum amount of β‐iPP formed when the composition of iPP/EPR blends is 85:15 in weight. The results through examining the effect of annealing for iPP/EPR samples at melt state indicate that this annealing may eliminate the susceptibility to β‐crystallization of iPP. However, only α‐iPP can be observed in solution‐blended samples subjected to annealing for different time. The PCM images demonstrate that an obvious phase‐separation happens in both melt‐blended and solution‐blended iPP/EPR samples, implying that compared with the disperse degree of EPR in iPP, the preparation method plays a dominant role in formation of β‐iPP. It is suggested that the origin of formation of β‐iPP results from the thermomechanical history of the EPR component in iPP/EPR. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1704–1712, 2007