热致液晶乙基纤维素与尼龙－1010共混物的研究

在自制单螺杆小型挤出机上通过熔融共混的办法，制备了不同配比（５／９５—２５／７５）的ＥＣ／Ｎｙｌｏｎ—１０１０共混物．用ＷＡＸＤ、ＤＳＣ、毛细管流变仪、力学性能测试等方法对共混物进行了研究．发现共混后尼龙－１０１０的形态结构有明显改变，其强度、模量都有提高，在高剪切速率下，共混物粘度大大降低．配比为１５８５时，这些性能的改进尤为明显．     

马来酸酐溶液法接枝无规聚丙烯的研究

采用溶液法选用极性单体马来酸酐,在非隔氧条件下,对无规聚丙烯进行接枝改性。考察了不同温度、引发剂浓度、反应时间等因素对产物接枝率的影响,并用正交法指出影响因素的显著性,确定了控制ＭＡＰＰ接枝率的主要参数,找出了合成马来酸酐接枝无规聚丙烯（ＭＡＰＰ）的方法、体系与条件。采用红外及化学滴定等方法对聚合物的接枝率和结构进行了表征,证实了实验结果及相关理论的解释。     

To what extent can an uncertainty calculation be general?

 It is argued that results of uncertainty calculations in chemical analysis should be taken into consideration with some caution owing to their limited generality. The issue of the uncertainty in uncertainty estimation is discussed in two aspects. The first is due to the differences between procedure-oriented and result-oriented uncertainty assessments, and the second is due to the differences between the theoretical calculation of uncertainty and its quantication using the validation (experimental) data. It is shown that the uncertainty calculation for instrumental analytical methods using a regression calibration curve is result-oriented and meaningful only until the next calibration. A scheme for evaluation of the uncertainty in uncertainty calculation by statistical analysis of experimental data is given and illustrated with examples from the author's practice. Some recommendations for the design of corresponding experiments are formulated.     

分子动力学模拟冲击波加载下CL-20/BTF共晶的分解

本文采用Reax FF-lg分子反应性力场研究了六硝基六氮杂异伍兹烷(CL-20)和苯并三氧化呋咱(BTF)形成的共晶在冲击波加载下的反应情况。结果发现:冲击波速度为Us=9 km·s-1时,含能分子快速分解。冲击加载在不同方向上时,分解速率不同,冲击波沿X轴方向时分解最快。反应早期主要是N-NO2键的断裂,生成NO2。较大分子质量的团簇会出现在反应前期,随着反应的进行团簇数量增加。整个模拟过程中,主要产物N2的数目有较大波动,28 ps达最大值。冲击波速度对反应后期的影响较小。     

环糊精基的金属有机骨架的合成及负载5-氟尿嘧啶的研究

用溶剂热法合成了基于环糊精的金属有机骨架化合物(Na-CD-MOF),采用X-射线单晶衍射、红外光谱和元素分析进行了结构表征.以5-氟尿嘧啶(5-FU)为模型药物,研究了Na-CD-MOF的细胞毒性和载药及体外释药的能力.研究结果表明,新合成的Na-CD-MOF对5-FU的负载量最大为1.18g/g,且具有明显的缓释作用.体外细胞毒性实验表明,Na-CD-MOF具有良好的生物相容性,有望成为一种绿色的药物载体.     

Comparison of two algorithmic data processing strategies for metabolic fingerprinting by comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry

The alignment algorithm Statistical Compare (SC) developed by LECO Corporation for the processing of comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC×GC-TOFMS) data was validated and compared to the in-house developed retention time correction and data alignment tool INCA (Integrative Normalization and Comparative Analysis) by a spike-in experiment and the comparative metabolic fingerprinting of a wild type versus a double mutant strain of Escherichia coli (E. coli). Starting with the same peak lists generated by LECO's ChromaTOF software, the accuracy of peak alignment and detection of 1.1- to 4-fold changes in metabolite concentration was assessed by spiking 20 standard compounds into an aqueous methanol extract of E. coli. To provide the same quality input signals for both alignment routines, the universal m/z 73 trace of the trimethylsilyl (TMS) group was used as a quantitative measure for all features. The performance of data processing and alignment was evaluated and illustrated by ROC curves. Statistical Compare performed marginally better at the lower fold changes, while INCA did so at the higher fold changes. Using SC, quantitative precision could be improved substantially by exploiting the signal intensities of metabolite-specific unique (U) m/z ion traces rather than the universal m/z 73 trace. A list of 56 features that distinguished the two E. coli strains was obtained by the SC alignment using m/z U with an estimated false discovery rate (FDR) of <0.05. Ultimately, 23 metabolites could be identified, one additional and five less than with INCA due to the failure of SC to extract unitized m/z U's across all fingerprints with suitable spectral intensities for the latter metabolites.     

The retro Grignard addition reaction revisited: the reversible addition of benzyl reagents to ketones

The Grignard addition reaction is known to be a reversible process with allylic reagents, but so far the reversibility has not been demonstrated with other alkylmagnesium halides. By using crossover experiments it has been established that the benzyl addition reaction is also a reversible transformation. The retro benzyl reaction was shown by the addition of benzylmagnesium chloride to di-tert-butyl ketone followed by exchange of both the benzyl and the ketone moiety with another substrate. Similar experiments were performed with phenylmagnesium bromide and tert-butylmagnesium chloride, but in these two cases the Grignard addition reaction did not show any sign of a reverse transformation.     

功能铁磁材料的变形与断裂的研究进展

综述了近几十年, 特别是近十几年来铁磁材料的力磁耦合变形与断裂行为的研究概况.传统铁磁弹性问题的研究已经有较长时间的积累, 文献中已有大量的研究结果发表. 近些年来, 随着智能材料及结构应用与研究的兴起, 功能铁磁材料如稀土超磁致伸缩材料、铁磁相变材料以及铁磁复合材料等的力学行为越来越受到重视, 人们在功能铁磁材料的变形与断裂以及铁磁复合材料的有效性质等方面开展了大量的研究工作. 本文在简单介绍了经典铁磁弹性和传统铁磁结构的力磁性能的研究背景基础上, 结合作者近年来在铁磁材料变形与断裂方面所开展的工作, 着重评述了功能软铁磁材料在变形与断裂的实验研究,如实验设备和技术,以及铁磁复合材料细观力学、软铁磁材料、铁磁功能材料的变形与断裂理论等方面的研究进展, 并指出了需要进一步研究的方向.