烯烃聚合数学模拟研究与现状

综述了近年来国内外在烯烃聚合微观形态和宏观反应器数学模拟方面取得的研究成果，指出了烯烃聚合过程数学模拟的发展方向。     

Preparation and Characterization of Nanotitanium Dioxide Coating Film Doped with Fe^3＋ Ions on Porous Ceramic

The nanotitanium dioxide （TiO2） photocatalytic and porous ceramic filtering technique is one of the advanced methods to effectively treat organic wastewater. The TiO2 sol doped with Fe^3＋ ions was prepared by sol-gel processing. The influences of the process conditions of coating nanophotocatalytic material- Fe^3＋-TiO2 film on the surface of porous ceramic filter by dipping-lift method on the performance of porous ceramic filter were studied. The porous ceramic filters have two functions at the same time, filtration and photocatalytic degradation. The results of this study showed that the pH and viscosity of the sol, amount of Fe^3＋ ions doped as well as the coating times greatly affect the quality of coating film, the performance parameters and the photocatalytic activity of the porous ceramic filter. When the pH of the sol is 3-4, the viscosity is about 6 mPa.S, the amount of doped Fe^3＋ ions is about 2.0 g/L, the porous ceramic filter has been shown to have the best filtering performance and photocatalytic activity. In this condition, the porosity of porous ceramic is about 42.5%, the pore diameter is 8-10μm. The degradation of methyl-orange is 74.76% under lighting for 120 rain.     

改进的单纯形优化法用于混合稀土的同时测定

本文应用改进的单纯形优化法较好地弥补了目前在分析化学计量学中得到广泛应用的卡尔曼滤波法所存在的不足，交法应用于混合稀土的同时测定中，获得了满意的结果，结果准确度较卡尔滤波法的有显著的提高。     

Determination of trace elements in ambient aerosol samples

A microwave-assisted digestion procedure using HNO₃, HF, and H₂O₂ has been developed for analysis of elements in ambient particulate matter (PM). The samples are collected on cellulose filters and analyzed by inductively coupled plasma mass spectrometry (ICP-MS). The ICP-MS is calibrated with external standards, and recovery of analytes is tested with NIST SRM 1648 Urban Dust. This method has been used to quantify the airborne concentrations of a large number of elements, including Ag, As, Ba, Be, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, K, Li, Mg, Mn, Mo, Ni, Pb, Rb, Se, Sb, Sr, Ti, Tl, V, and Zn. For the majority of these elements, recovery of the NIST SRM is within 15% of the certified values.     

功能高分子活性材料硫酸根离子选择电极的研制

利用辐射方法制备硫酸根离子选择电极活性材料,至今未见报导,我们首次采用辐射接枝方法制备了以疏水性高分子为骨架的带有SO~-活性基团的功能高分子活性材料,研制了硫酸根离子选择电极。结果表明,该电极具有内阻低,响应快,稳定性较好的特点,且其功能曲线的线性范围为10~(-1)～10~(-4)MSO_4~-,适宜的pH范围为4～9。     

磷肥中有效磷的示波滴定

根据Ｐｂ２＋能与ＰＯ＿４￣（３－）定量形成沉淀，过量的Ｐｂ２＋在ＮａＣｌＯ３－六次甲基四胺底液示波图上有敏锐切口的性质，报告了磷肥中有效磷含量测定的示波滴定新方法。该法与通用方法相比较，具有操作简便、测定快速、终点直观的优点。     

Unraveling the mystery of efficacy in Chinese medicine formula: New approaches and technologies for research on pharmacodynamic substances

Traditional Chinese medicine (TCM) is the key to unlock treasures of Chinese civilization. TCM and its compound play a beneficial role in medical activities to cure diseases, especially in major public health events such as novel coronavirus epidemics across the globe. The chemical composition in Chinese medicine formula is complex and diverse, but their effective substances resemble “mystery boxes”. Revealing their active ingredients and their mechanisms of action has become focal point and difficulty of research for herbalists. Although the existing research methods are numerous and constantly updated iteratively, there is remain a lack of prospective reviews. Hence, this paper provides a comprehensive account of existing new approaches and technologies based on previous studies with an in vitro to in vivo perspective. In addition, the bottlenecks of studies on Chinese medicine formula effective substances are also revealed. Especially, we look ahead to new perspectives, technologies and applications for its future development. This work reviews based on new perspectives to open horizons for the future research. Consequently, herbal compounding pharmaceutical substances study should carry on the essence of TCM while pursuing innovations in the field.     

Pretreatment of swine wastewater using anaerobic filter

Efforts were made to assess the efficiency of an anaerobic filter packed with porous floating ceramic media and to identify the optimum operational condition of anaerobic filter as a pretreatment of swine wastewater for the subsequent biological removal of nitrogen and phosphorus. A stepwise decrease in hydraulic retention time (HRT) and an increase in organic loading rate (OLR) were utilized in an anaerobic filter reactor at mesophilic temperature (35°C). The optimum operating condition of the anaerobic filter was found to be at an HRT of 1 d. A soluble chemical oxygen demand (COD) removal efficiency of 62% and a total suspended solids removal efficiency of 39% at an HRT of 1 d were achieved with an OLR of 16.0 kg total COD/(m³·d), respectively. The maximum methane production rate approached 1.70 vol of biogas produced per volume of reactor per day at an HRT of 1 d. It was likely that the effluent COD/total Kjeldahl nitrogen ratio, of 22, the COD/total phosphorous ratio of 47, and the high effluent alkalinity >2500 mg/L as CaCO₃ of the anaerobic filter operated at an HRT of 1 d was adequate for the subsequent biological removal of nitrogen and phosphorus.     

A preliminary 3D model for cytochrome P450 2D6 constructed by homology model building

Summary A homology model building study of cytochrome P450 2D6 has been carried out based on the crystal structure of cytochrome P450 101. The primary sequences of P450 101 and P450 2D6 were aligned by making use of an automated alignment procedure. This alignment was adjusted manually by matching -helices (C, D, G, I, J, K and L) and -sheets (3/4) of P450 101 that are proposed to be conserved in membrane-bound P450s (Ouzounis and Melvin [Eur. J. Biochem., 198 (1991) 307]) to the corresponding regions in the primary amino acid sequence of P450 2D6. Furthermore, -helices B, B and F were found to be conserved in P450 2D6. No significant homology between the remaining regions of P450 101 and P450 2D6 could be found and these regions were therefore deleted. A 3D model of P450 2D6 was constructed by copying the coordinates of the residues from the crystal structure of P450 101 to the corresponding residues in P450 2D6. The regions without a significant homology with P450 101 were not incorporated into the model. After energy-minimization of the resulting 3D model of P450 2D6, possible active site residues were identified by fitting the substrates debrisoquine and dextrometorphan into the proposed active site. Both substrates could be positioned into a planar pocket near the heme region formed by residues Val³⁷⁰, Pro³⁷¹, Leu³⁷², Trp³¹⁶, and part of the oxygen binding site of P450 2D6. Furthermore, the carboxylate group of either Asp¹⁰⁰ or Asp³⁰¹ was identified as a possible candidate for the proposed interaction with basic nitrogen atom(s) of the substrates. These findings are in accordance with a recently published predictive model for substrates of P450 2D6 [Koymans et al., Chem. Res. Toxicol., 5 (1992) 211].     

The effect of thermal pretreatment on the electrochemical response for palladium in aqueous media

Previous work on the electrochemistry of palladium in aqueous acid solution demonstrated the existence of two multilayer hydrous oxide reduction peaks, one at ca. 0.24 V and another at ca. 0.55 V vs. RHE, plus the presence of a reversible active surface state transition at ca. 0.24 V. In the present work with thermally activated palladium it was observed that, in agreement with the hydrous oxide reduction behaviour of the system, there is a second active state transition at E≥ca. 0.45 V. In most of its reactions in aqueous acid solution, apart from its unusual capacity to absorb hydrogen, palladium exhibits properties very similar to those of platinum; however, palladium seems to be more prone to dissolution and subsurface oxygen formation. Also the premonolayer oxidation responses of these two metals are often different as the more active state of the palladium surface is not as readily generated as that of platinum. The electrocatalytic properties of palladium, as reported earlier, correlate quite well with the hydrous oxide and premonolayer oxidation behaviour of this electrode system. Electronic Publication