Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Lead-free sodium niobate nanowires with strong piezo-catalysis for dye wastewater degradation

In this work, the hydrothermally-synthesized sodium niobate nanowires were used to decompose Rhodamine B dye solution through the piezo-catalytic effect. With the sodium niobate catalyst, a high piezo-catalytic degradation ratio of ～80% was achieved under the excitation of vibration for the Rhodamine B dye solution (～5?mg/l). These active species in the catalytic process, hydroxyl radicals and superoxide radicals with the strong oxidation ability, were also observed, which confirmed the key role of piezoelectric effect for piezo-catalysis. The piezo-catalysis of sodium niobate nanowires provides a high-efficiency and reusable tool in application in depredating the dye wastewater.     

Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals

The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP) congeners with H and OH radicals were investigated theoretically by using the density functional theory (DFT) method. The profiles of the potential energy surface were constructed at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. The rate constants were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) contribution at 600–1200 K. The present study indicates that the structural parameters, thermal data, and rate constants as well as the formation potential of CTPRs from CTPs are strongly dominated by the chlorine substitution at the ortho-position of CTPs. Comparison with the study of formation of chlorophenoxy radicals (CPRs) from chlorophenols (CPs) clearly shows that the thiophenoxyl-hydrogen abstraction from CTPs by H is more efficient than the phenoxyl-hydrogen abstraction from CPs by H, whereas the thiophenoxyl-hydrogen abstraction from CTPs by OH is less impactful than the phenoxyl-hydrogen abstraction from CPs by OH. Reactions of CTPs with H can occur more readily than that of CTPs with OH, which is opposite to the reactivity comparison of CPs with H and OH.     

Fenton氧化法去除酱油生产废水中焦糖色素的研究

着重考察了Fenton试剂对水中焦糖色素降解的影响因素.从试验中得出,这些影响因素包括pH、催化剂的投加方式、催化剂与氧化剂的化学计量数以及反应时间等.Fenton反应中,pH4的条件下处理效果最好,反应进行40min时去除率达到90%.     

Interaction of triton X-100 on silica: A relationship between surface characteristics and adsorption isotherms

Adsorption of Triton X-100 on various silica substrates has been investigated. A number of solids, including a natural quartz, this quartz washed with HCl acid and subsequently heated at 1273 K; two aerosils and one Kieselgel silicas were studied. These solids exhibit surface areas in the range of 5 to 430 m² g^?1. All the Triton adsorption isotherms display an S-shape at the adsorption temperatures studied (298 and 308 K). It has been found that the pretreatments of natural quartz (by water washing, impurities removed by acid and/or high temperature calcination) affect considerably the amounts of TX-100 adsorbed. Measurements of surface composition have been made by X-ray photoelectron spectroscopy (XPS) with particular emphasis on the presence of impurities and on the number of OH groups at the surface of the samples. The nature of the surface hydroxyl has also been studied by infrared spectroscopy. Furthermore, the specific number of hydroxyl groups on the surface of the silica samples has been determined by thermogravimetric analysis. Finally an attempt to correlate solid surface characteristics with adsorption isotherms has been developed.     

Heterogeneous chain propagation in low-pressure flames

An analysis of papers on hydrogen combustion at low pressures is performed, which refines the contribution of the catalytic reactions on the reactor wall to the gas-phase part of the process. A new model for the heterogeneous loss of active reaction centers was proposed and tested experimentally to explain inconsistencies that occur in some papers. In this model, the diffusion region of chain termination is formed under standard experimental conditions in vacuum oxyhydrogen flames at a reactor gas pressure a thousand times lower than the boundary pressure postulated by the previous models as the pressure below which the diffusion region of chain termination cannot be formed. __________ Translated from Fizika Goreniya i Vzryva, Vol. 42, No. 2, pp. 10–18, March–April, 2006.     

羟基磷灰石涂层人工关节的应用研究

采用人工合成高纯度的羟基磷灰石粉末，喷涂在具有注册证的钛合金和钴铬钼合金人工关节上。通过生物学基础检测、动物实验和临床试用，证明所制作的各种羟基磷灰石涂层人工关节，能诱发骨质生长，起生物固定作用，对治疗丧失功能的骨胳效果甚佳。     

Effects of Light, Oxygen, and pH on the Absorbance of 2,2-Diphenyl-1-picrylhydrazyl

ABSTRACT: The absorbance of 2,2-diphenyl-1-picrylhydrazyl (DPPH) at 517 nm in methanol and acetone decreased by 20 and 35% for 120 min at 25 °C under light, respectively; in the dark it did not change significantly for 150 min. Decomposition of DPPH under 21% oxygen after 90 min under light was significantly higher than that under 1% oxygen. Absorbance of DPPH in pH 4 buffer solution in methanol, and in pH 10 buffer solution in acetone, decreased by 55 and 80%, respectively, under light for 120 min. The evaluation of antioxidant activity by the changes of DPPH absorbance should be carefully interpreted since the absorbance of DPPH at 517 nm is decreased by light, oxygen, pH, and type of solvent in addition to the antioxidant.     

Effect of temperature on methyl radical generation over Sr/La2O3 catalysts

The role of gas phase CH₃ radicals in the oxidative coupling of CH₄ over 1 wt% Sr/La₂O₃ is supported by the observations that (i) this is a very effective catalyst for the generation of CH₃ · radicals and (ii) the concentration of CH₃ · radicals increases with temperature over the range of 450 °C–800 °C.