Software package SIMPRE—Revisited

This article elucidates the pitfalls identified in the software package SIMPRE recently developed by Baldoví et al. (J. Comput. Chem. 2013, 34, 1961) for modeling the spectroscopic and magnetic properties of single ion magnets as well as single‐molecule magnets. Analysis of the methodology used therein reveals that the crystal field parameters (CFPs), expressed nominally in the Stevens formalism, exhibit features characteristic for the CFPs expressed in the Wybourne notation. The resemblance of the two types of CFPs introduces a serious confusion that may lead to wrong comparisons of the CFPs taken from various sources. To clarify this confusion, the properties of the CFPs ( , ) associated with the Stevens operators ( X = S , J , or L ), which belong to the class of the tesseral‐tensor operators, are contrasted with those of the CFPs B_kq associated with the Wybourne operators , which belong to the class of the spherical‐tensor operators. Importantly, the confused properties of Stevens and Wybourne operators may bear on reliability of SIMPRE calculations. To consider this question independent calculations are carried out using the complete approach and compared with those of the restricted approach utilized earlier. It appears that the numerical results of the package SIMPRE are formally acceptable, however, the meaning of the CFPs must be properly reformulated. Several other conceptual problems arising from misinterpretations of the crucial notions and the CFP notations identified therein are also discussed and clarified. © 2014 Wiley Periodicals, Inc.     

Study on the Inherent Factors Affecting the Modification Effect of EVA on Waxy Crude Oils and the Mechanism of Pour Point Depression

The Ar-Sai waxy crude oils were taken as the research objects, and the viscosity reduction rates and the condensation point reduction rates were regarded as the evaluation indexes, the impacts of components content of the crude oils and carbon number distribution of waxes on the modification effect of EVA-type pour point depressant (PPD) were analyzed by using gray correlation analysis method. The oil wax was acquired by applying the extraction and separation techniques initially, then the structures and the lattice parameters of wax crystals before and after adding the PPD were studied by polarized light microscopy observation and x-ray diffraction techniques, the mechanism of pour point depression was discussed at last. The results indicate that wax content and the low carbon number wax have significant influences on the modification effect of PPD, while the impact of high carbon number wax is relatively small. Co-crystallization is the main mechanism of pour point depression, nevertheless, the impacts of the asphaltenes, resins, solid particles, and light components of the crude oils on the modification effect of the PPD cannot be ignored.     

Effect of Water Fraction on Rheological Properties of Waxy Crude Oil Emulsions

This article discusses the effect of water fraction on the rheological properties of waxy crude oil emulsions including gel point, yield stress, viscosity, and thixotropy. The experimental results reveal that the rheological behaviors of the w/o emulsion samples all intensify with the increase of water volume fraction within 60%. Of more significance is that a correlation for w/o emulsions between yield stress and water volume fraction is put forward with an average relative error of 6.75%. In addition, some mainstream viscosity prediction models of w/o emulsions are evaluated, and Elgibaly model is the best-fit for the emulsions in this study.     

Surface and Structural Properties of Gold Nanoparticles and Their Biofunctionalized Derivatives in Aqueous Electrolytes Solution

Gold nanoparticles reduced by sodium citrate (d ～ 10 nm) and purchased gold colloid particles (d ～ 500 nm) were examined and compared. The properties of both gold particles and their biofunctionalized derivatives with L-cysteine and L-glutathione were studied in the presence of sodium nitrate. The structural investigations indicated an aggregated inner structure.

The isoelectric points of pure gold, citrate reduced gold, and functionalized gold were measured and compared. The low isoelectric point of pure gold/water interface was explained by considering the distribution and accumulation of H⁺ and OH^? ions within the interfacial water layer, being more pronounced for OH^? ions.      

A novel two‐dimensional CdII coordination polymer: poly[aqua[μ4‐2‐(4‐carboxylatobenzoyl)benzoato]cadmium(II)]

The title Cd^II coordination framework, [Cd(C₁₅H₈O₅)(H₂O)]_n or [Cd(bpdc)(H₂O)]_n [H₂bpdc is 2‐(4‐carboxybenzoyl)benzoic acid], has been prepared and characterized using IR spectroscopy, elemental analysis, thermal analysis and single‐crystal X‐ray diffraction. Each Cd^II centre is six‐coordinated by two O atoms from one 2‐(4‐carboxylatobenzoyl)benzoate (bpdc²⁻) ligand in chelating mode, three O‐donor atoms from three other bpdc²⁻ anions and one O atom from a coordinated water molecule in an octahedral coordination environment. Two crystallographically equivalent Cd^II cations are bridged by one O atom of the 2‐carboxylate group of one bpdc²⁻ ligand and by both O atoms of the 4‐carboxylate group of a second bpdc²⁻ ligand to form a binuclear [(Cd)₂(O)(OCO)] secondary building unit. Adjacent secondary building units are interlinked to form a one‐dimensional [Cd(OCO)₂]_n chain. The bpdc²⁻ ligands link these rod‐shaped chains to give rise to a complex two‐dimensional [Cd(bpdc)]_n framework with a 4,4‐connected binodal net topology of point symbol {4³.6².8}. The compound exhibits a strong fluorescence emission and typical ferroelectric behaviour in the solid state at room temperature.     

多组件学习器实现有机分子沸点的精准预测

沸点(BP)是有机分子液体的基本物理化学量, 也是化学工业生产中的重要参数. 有机分子的沸点由分子结构决定, 呈现复杂的结构-沸点关系, 函数法(Function Method)、基团贡献法(Group Contribution Method)等传统方法无法应对复杂多样有机分子结构的预测, 应用范围狭窄, 预测精度低. 本研究中, 我们利用基于人工神经网络(ANN)和支持向量机(SVM)的多组件学习器实现有机分子沸点的精准预测. 我们构建了基于可解释性描述符的ANN、基于相关性描述符的ANN及基于复合分子指纹的SVM三个异质模型, 并通过包含4550个各种类别的有机分子沸点的数据集进行训练得到了三个异质性学习器, 最后集成三个学习器对有机分子沸点进行预测. 相比于传统方法和此前的定量结构性质关系(QSPR)模型, 多组件模型结合了三种模型的优点, 展现出很好的预测精度和泛化能力以及低的过拟合, 实现了对多种类型有机分子的沸点的有效预测.     

基于化学学科核心素养发展的元素化合物教学案例研究*

通过“燃煤污染与防治”“金属矿物的开发利用”等2个典型的元素化合物教学案例,探讨如何将元素化合物的学习置于一定挑战性的问题情境中,形成问题解决基本思路,从化学视角分析解决实际问题,促进学生化学学科核心素养的发展。