Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

煤直接液化油中混合酚的分离研究

利用分子筛择形特点，对煤直接液化油中的混合酚实施高效分离。本研究选取间甲酚和对甲酚作为分离煤直接液化油馏分段混合酚的模型化合物，采用化学液相沉积法对HZSM-5吸附剂的孔口结构进行改变，分析分子筛硅铝比及颗粒粒径对模型化合物间甲酚和对甲酚吸附分离性能的影响，以获得高性能固相吸附剂，并将其应用于180-190℃馏分段混合酚分离。结果表明，当分子筛硅铝比为25、粒径为3-5 μm时，分子筛的孔口结构调节效果最优；当正硅酸乙酯的最小用量为0.2 mL/g时，固相吸附剂的吸附量为0.03 g/g，对甲酚选择性高于95%。由于外表面沉积物对吸附剂的孔口结构变化，导致对甲酚选择性的提高。进一步采用HZSM-5（1）吸附剂对真实煤直接液化油混合酚的分离中发现，苯酚和对甲酚的选择性均达到100%。     

A new molecular rectifier device and some research in its processing

Organic materials of D-π-A type MR-X (MR-1: p-dimethylaminophenylethenetrica-rbonitrile and MR-2: p-diphenylaminophenylethene tricarbonitrile) were designed and synthesized. The device with a sandwich structure shows good rectificative phenomena. The highest rectification ratio 10000 was achieved in device Cu/MR-1/Ag, and about 100 in other device M/MR-X/M (M: Cu, Ag). It has been found that rectificative phenomena exist only in the atmosphere-liquid interface region by means of liquid adsorption, and electric field could help form the oriented molecular film. __________ Translated from Journal of Fudan University (Natural Science), 2005, 44(4) (in Chinese)     

Diastereoselective Alkylation of (Diene-Aldehyde)Fe(CO)3 Complexes with Functionalized Zinc-Copper Reagents NuCu(CN)Znl

Addition of functionalized zinc-copper reagents to the title complexes proceeds in a highly diastereoselective fashion to afford dienol complexes. The relative configurations of adducts 3d were determined by single X-ray diffraction analysis.     

镧系金属一氢化物有效芯势研究

采用Cundari和Stevens等推导的有效芯势对镧系金属一氢化物进行了理论计算，以探讨镧系金属元素与氢的相互作用。结果表明所有镧系金属一氢化物基态时理论上是稳定的，最稳定的是SmH,最不稳定的是DyH;键长计算结果显示，基态时镧系金属一招兵买马花物有独立王国 收缩现象发生；红外振动频率理论计算值与实验结果一致；成键轨道中，金属原子轨道的贡献主要是s轨道和d轨道：从CeH至ErH(GdH)例外）随着外层电子的增加s轨道成分逐渐增大d轨道成分逐渐减小；从TmH和LuH（包括GdH)，成键轨道中金属原子轨道的贡献主要是d轨道，约为90％；约大多数镧系金属一氧化物的成键轨道中金属原子轨道f成分小于1％。     

用不确定度评价测量结果中的有效自由度的作用

论述了有效自由度的计算方法及有效自由度量值在分析测量结果中的应用。     

改善光纤倒像器的对比度传递特性

光纤倒像器是一种特殊类型的光纤板，可将传递图像直接倒转180°并应用于像增强器。由于光纤倒像器的特殊结构，造成光纤随着距扭转轴心的距离增加，数值孔径和光通量逐渐下降。相对于光纤板，光纤倒像器在透过率和对比度传递特性上均有一定程度的下降。通过改进玻璃系统，在一定程度上降低芯皮玻璃间离子扩散和相互渗透的程度，可提高光纤倒像器的实际数值孔径；通过调节EMA吸收量，既能满足像增强器对光纤倒像器荧光屏透过率的要求，又能保证最大程度地吸收光纤中逸出的杂散光，提高对比度。选择合理的芯皮比，不仅可弥补因扭转拉伸造成的皮层厚度减薄，还可进一步增加皮层厚度，抑制光从光纤中逸出。通过以上改进，可改善光纤倒像器的对比度传递特性。