非线型缩聚物的重均分子量

本文用数学期望方法研究了非线型共缩聚物的重均分子量,并推导出重均分子量表达式,将3种特例的理论曲线与实验结果相比较,两者基本相符。     

Multidisciplinary green approaches (ultrasonic,co-precipitation,hydrothermal, and microwave) for fabrication and characterization of Erbium-promoted Ni-Al2O3 catalyst for CO2 methanation

The dispersion of nickel catalysts is crucial for the catalytic ability of CO₂ methanation, which can be influenced by the fabrication method and the operation process of the catalysts. Therefore, a series of fabrication methods, including ultrasonic, hydrothermal, microwave, and co-precipitation, have been applied to prepare 25Ni-5Er-Al₂O₃ catalysts. The fabrication method can partially influence the structural and catalytic activity of the nickel aluminate catalysts. Among the catalysts modified by Erbium prepared with various methods, the catalyst fabricated by ultrasonic pathway exhibited better catalytic performance and CH₄ selectivity especially, at a temperature (400 ℃). The impact of the temperature of the reaction (200–500 °C) was examined under a stoichiometric precursor ratio of (H₂:CO₂) = 4: 1, atmospheric pressure, and space velocity (GHSV) of 25000 mL/gcath. The results demonstrate that the ultrasonic method is strongly efficient for fabricating Ni-based catalysts with a high BET surface area of about 190.33 m²g^?1. The catalyst composed via the ultrasonic technique has 69.38 % carbon dioxide conversion and 100 % methane selectivity at 400 °C for excellent catalytic performance in CO₂ methanation reactions. The fabrication effect can be associated with its high surface area, which is achieved via the hot spot mechanism. Besides, the addition of Erbium promotes the Ni dispersion on the supports and stimulates the positive reaction because of the erbium oxygen vacancies.     

Dopant-free NiOx Nanocrystals: A Low-cost and Stable Hole Transport Material for Commercializing Perovskite Optoelectronics

Advancing inverted (p-i-n) perovskite solar cells (PSCs) is critical for commercial applications given their compatibility with different bottom cells for tandem photovoltaics, low-temperature processability (≤100 °C), and promising operational stability. Although inverted PSCs have achieved an efficiency of over 25 % using doped or expensive organic hole transport materials (HTMs), their synthesis cost and stability still cannot meet the requirements for their commercialization. Recently, dopant-free and low-cost non-stoichiometric nickel oxide nanocrystals (NiO_x NCs) have been extensively studied as a low-cost and effective HTM in perovskite optoelectronics. In this minireview, we summarize the synthesis and surface-functionalization methods of NiO_x NCs. Then, the applications of NiO_x NCs in other perovskite optoelectronics beyond photovoltaics are discussed. Finally, we provide a perspective for the future development of NiO_x NCs for the commercialization of perovskite optoelectronics.     

Superprotonic Conductivity of MOFs Confining Zwitterionic Sulfamic Acid as Proton Source and Conducting Medium

A few metal–organic frameworks (MOFs), which typically use strong acids as proton sources, display superprotonic conductivity (≈10⁻¹ S cm⁻¹); however, they are rare due to the instability of MOFs in highly acidic conditions. For the first time, we report superprotonic conductivity using a moderately acidic guest, zwitterionic sulfamic acid (HSA), which is encapsulated in MOF-808 and MIL-101. HSA acts not only as a proton source but also as a proton-conducting medium due to its extensive hydrogen bonding ability and zwitterion effect. A new sustained concentration gradient method results in higher HSA encapsulation compared to conventional methods, producing 10HSA@MOF-808-(bSA)₂ and 8HSA@MIL-101. These MOFs show impressive superprotonic conductivity of 2.47×10⁻¹ and 3.06×10⁻¹ S cm⁻¹, respectively, at 85 °C and 98 % relative humidity, and maintain stability for 7 days.     

涡旋提取-改进BCR法测定土壤中重金属的化学形态

土壤中重金属的化学形态更能表明其迁移性和生物毒性。传统的重金属化学形态检测方法BCR法由于其提取时间长,影响检测效率。采用涡旋提取对传统BCR法进行方法优化,对土壤中Cu、Zn、Pb、Cd、Ni、Cr等6种重金属元素化学形态进行了实验分析。研究了涡旋转速、涡旋时间以及涡旋提取的方法精密度与准确度。结果表明,当涡旋转速为2500rpm,酸可交换态涡旋10min,可还原态涡旋10min,可氧化态涡旋5min时,涡旋提取效果良好。采用土壤标准物质对方法的适用性进行了验证,6种元素的检出限在0.4?32μg/kg,测定值均在标准值范围内,相对标准偏差在0.3%?5.5%之间。涡旋提取-改进BCR法分析速度快,灵敏度高,能满足同时测定土壤中多种金属元素化学形态的检测要求。     

On the representation of electrostatic fields around ab initio charge distributions

Summary We compare two methods (Mulliken charges and a distributed multipole analysis, DMA) of representing an ab initio charge distribution for calculating the electrostatic field and potential outside the molecule, using pyrimidine and the RNA base uracil as examples. This is done using a 3-D graphical display of the electrostatic fields, which, when used with real-time rotation, zooming and clipping, has many advantages for qualitatively assessing the electrostatic interactions of a molecule. The errors involved in using Mulliken point charges may be of similar magnitude to the total electrostatic field in regions which are important in recognition processes. The DMA representation automatically includes the anisotropic electrostatic effects of non-spherical features in the charge distribution of each atom, and yet the displayed electrostatic fields around the atoms which have lone-pair density do not show marked anisotropy.     

对固体圆二色光谱测试方法的再认识——兼谈“浓度效应”

对近期发展的固体圆二色(CD)光谱测试方法进行了概述、评价和比较, 着重探讨了“浓度效应”的存在使固体CD光谱失真的原因. 通过对本课题组和其他作者已报道的四种化合物的固体CD谱再测试的反思, 强调了依手性化合物的手性光谱学性质不同, 根据浓度梯度实验选择其合适测试浓度的必要性. 对固有手性的阻转异构化合物(S)-1,1'-联二萘酚(S-BINOL)进行了成膜法固体CD谱浓度梯度测试, 发现所得固体薄膜CD谱中也存在着“浓度效应”     

The molecular electrostatic potential of some simple molecules

The calculation of the molecular electrostatic potential from simplified models of the electron density is considered. Results are shown for water, hydrogen fluoride and ammonia. Little loss of accuracy is evident when the density is represented by a linear sum of well-chosen Gaussians. When these are further simplified into sets of point charges the inner parts of the molecule are poorly represented. More elaborate point moments make the representation worse. On the other hand a mixed representation with point charges and one diffuse Gaussian gives all the essential features of the potential of these molecules.     

The approximation of electron densities

This paper discusses the approximate representation of the electron density produced by an ab initio calculation. A linear combination of Gaussians is fitted to the density by minimizing a functional which is the consequent error in field-energy. The practical implementation of the procedure, following a Gaussian 80 calculation, is described and some of the complications are analysed.     

聚类分析法在食品TE分级中应用研究

用１５种食品的Ｚｎ、Ｃｕ、Ｆｅ、Ｍｇ含量作分级特征，按聚类分析分级，结果以Ｚｎ、Ｃｕ、Ｆｅ、Ｍｇ总量均值最低的蕃茄为Ⅰ级；低的白鸡、鲜牛奶、黄瓜、新会柑、罗岗橙为Ⅱ级；高的精面粉、水豆腐、粉丝、牛肉、鸡蛋、鸭蛋、西洋菜、白芽为Ⅲ级；最高的红豆为Ⅳ级．提示膳食中Ｚｎ、Ｃｕ、Ｆｅ、Ｍｇ含量大于供给量标准时可选Ⅲ、Ⅳ级，小于标准选Ⅰ、Ⅱ级，＝标准选Ⅰ、Ⅲ级食品．据此认为聚类分析法可用于食品分级，对选择食品、制订食谱、营养治疗、食品科研、研制食品配方等均具有实用价值和指导意义。