双频超声交替强化超临界流体萃取装置的设计与应用

本文针对超临界流体萃取（SFE）系统设备的特点，设计丁可用于强化SFE过程的双频超声波交替强化装置。以香椿叶中黄酮类化合物为提取对象，对超声强化USFE过程的影响因素及强化效果进行了实验研究，结果表明；低频超声利于提取，频率为20kHz的超声强化的萃取率最大，38kHz的超声最小，两者交替的居于中间。     

On the connectedness of partially balanced block designs

The necessary and sufficient conditions for m-associate partially balanced block (PBB) designs to be connected are given. This generalizes the criterion for m-associate partially balanced incomplete block (PBIB) designs, which has originally been established by Ogawa, Ikeda and Kageyama (1984, Proceedings of the Seminar on Combinatorics and Applications, 248–255, Statistical Publishing Society, Calcutta).This work was partially supported by the Polish Academy of Sciences Grant No. MR I.1-2/2.     

正交试验法优化CS汽化吸附条件

通过正交试验设计,优化了影响西埃斯(CS)标准样品管制备的参数:汽化温度、采样流速、采样时间。结果表明,CS标准样品管的最佳吸附条件为汽化吸附温度:260℃,采样N2流速:330mL/min,采样时间:15min。在15~1500ng范围内,色谱峰面积与进样量有良好的线性关系,线性相关系数为0.9995,检出限为6.0ng。     

新型聚丙烯酸酯类柴油降凝剂分子模型的建立及验证

在前期工作得出的正构烷烃含量与浊点、冷滤点、凝点的定量关系模型基础上，选择柴油降凝剂的基团对柴油降凝剂分子结构进行了设计，得出了设计模型。结果表明，将含氮基团引入柴油降凝剂可以显著提高柴油降凝剂的性能。根据设计模型合成了一系列聚丙烯酸单酯和混合酯柴油降凝剂，并通过对柴油降凝剂的性能测试结果和自行设计的计算程序对设计模型进行了验证，结果表明，从柴油正构烷烃含量对柴油降凝剂的配比进行设计是可行的。     

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.     

Design considerations and an example of application of an in-house made TG-MS interface

The design, the abilities and a characteristic application of an in-house made interface for combining thermogravimetry (TG) with mass spectrometry (MS) are presented. The TG-MS interface consists mainly of three co-axial tubes. The position of the intermediate tube was determined after calculation of the temperature profile at the TG furnace exit tube. The inner tube position was determined taking into consideration its protection against condensation of heavy molecules and the time delay for the transfer of the evolved gases. This interface allows either continuous sampling and transferring of the evolved gases from the TG to the MS or repetitive introduction of short sampling pulses of TG evolved gases to MS. The interface is capable of coupling various commercial instruments. In the present work two configurations of this interface are demonstrated. Finally an example of application of this interface on forest fuel pyrolysis is presented. This revised version was published online in July 2006 with corrections to the Cover Date.     

Development of a novel laboratory scale high solids reactor for anaerobic digestion of processed municipal solid wastes for the production of methane

Economic evaluations of the capital costs for anaerobic digestion systems for gas production show that the reactor is a significant cost component. The successful application of high solids digestion of processed MSW (e.g., greater than 10% solids within the digester) would allow a decrease in reactor volume with maintenance of relatively high gas production rates. However, high solids slurries do not mix well in conventional stirred tank reactors. A horizontal shaft, hydraulically driven reactor was designed and fabricated to test the anaerobic digestion of high solids concentrations. Digester performance was evaluated as a function of experimental parameters such as nutrient requirements, feeding rates, pH control, and agitator design/ rotation speed; horsepower of mixing was also evaluated for the reactor. Several startup protocols were examined to obtain a biologically stable anaerobic fermentation at high solids levels.     

The recent progress of wide bandgap donor polymers towards non-fullerene organic solar cells

The recent progress of wide bandgap (WBG) donor polymers for non-fullerene polymer solar cells (NF-PSCs) were reviewed in detail, which was classified by D-type and D-A type molecular backbones to discuss the related structure-property correlations and put forward an outlook for future innovations.     

Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors

The discovery of selective cyclooxygenase-2 (COX-2) inhibitors represents a major achievement of the efforts over the past few decades to develop therapeutic treatments for inflammation. To gain insights into designing new COX-2-selective inhibitors, we address the energetic and structural basis for the selective inhibition of COX isozymes by means of a combined computational protocol involving docking experiment, force field design for the heme prothetic group, and free energy perturbation (FEP) simulation. We consider both COX-2- and COX-1-selective inhibitors taking the V523I mutant of COX-2 to be a relevant structural model for COX-1 as confirmed by a variety of experimental and theoretical evidences. For all COX-2-selective inhibitors under consideration, we find that free energies of binding become less favorable as the receptor changes from COX-2 to COX-1, due to the weakening and/or loss of hydrogen bond and hydrophobic interactions that stabilize the inhibitors in the COX-2 active site. On the other hand, COX-1-selective oxicam inhibitors gain extra stabilization energy with the change of residue 523 from valine to isoleucine because of the formations of new hydrogen bonds in the enzyme-inhibitor complexes. The utility of the combined computational approach, as a valuable tool for in silico screening of COX-2-selective inhibitors, is further exemplified by identifying the physicochemical origins of the enantiospecific selective inhibition of COX-2 by -substituted indomethacin ethanolamide inhibitors.