双亲半柔性两嵌段共聚物在溶液中自组装形态的模拟退火研究

针对一系列疏溶剂嵌段与溶剂间的相互作用,用模拟退火方法研究了双亲半柔性两嵌段共聚物在溶液中的自组装形态.模拟结果显示共聚物在溶液中均形成核-壳聚集体,其中疏溶剂嵌段形成聚集体的核,亲溶剂嵌段形成聚集体的壳.当上述相互作用较小时,核呈球形,而壳如同长在核上的刺.随着上述相互作用的增大,核逐渐增大.在较大的相互作用时,核呈柱形;而随着相互作用的加大,长在核上的刺逐渐伏贴于核表面.在更大的相互作用时,核又呈球状,壳伏贴于核表面.     

Two New Triterpene Lactones from the Stems of Kadsura polysperma

Two new triterpene lactones, polysperlactones A ( 2 ) and B ( 3 ), were isolated from the stems of Kadsura polysperma, together with the known compounds heteroclitalactone D ( 1 ) and schisanlactone E ( 4 ). Their structures were elucidated by spectroscopic methods, including 2D‐NMR and HR‐MS techniques. The configuration of 1 was confirmed by X‐ray analysis. Compounds 2 and 3 are members of a rare class of 3,4‐secolanostane metabolites with ring‐expanded or cyclized structures, respectively.     

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

A class II valence force field covering a broad range of organic molecules has been derived employing ab initio quantum mechanical "observables." The procedure includes selecting representative molecules and molecular structures, and systematically sampling their energy surfaces as described by energies and energy first and second derivatives with respect to molecular deformations. In this article the procedure for fitting the force field parameters to these energies and energy derivatives is briefly reviewed. The application of the methodology to the derivation of a class II quantum mechanical force field (QMFF) for 32 organic functional groups is then described. A training set of 400 molecules spanning the 32 functional groups was used to parameterize the force field. The molecular families comprising the functional groups and, within each family, the torsional angles used to sample different conformers, are described. The number of stationary points (equilibria and transition states) for these molecules is given for each functional group. This set contains 1324 stationary structures, with 718 minimum energy structures and 606 transition states. The quality of the fit to the quantum data is gauged based on the deviations between the ab initio and force field energies and energy derivatives. The accuracy with which the QMFF reproduces the ab initio molecular bond lengths, bond angles, torsional angles, vibrational frequencies, and conformational energies is then given for each functional group. Consistently good accuracy is found for these computed properties for the various types of molecules. This demonstrates that the methodology is broadly applicable for the derivation of force field parameters across widely differing types of molecular structures. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1782-1800, 2001     

功能微粒材料的制备及其细胞作用研究(英文)

随着纳米科学的迅速发展,越来越多的微粒材料被设计和制备出来,并应用于生物医学领域,取得了令人瞩目的进展和成就。近年来,我们课题组发展了一系列具备可控表面化学与结构、特定刺激响应性能和可控装载与释放性能的微粒材料,尤其是基于层层自组装的中空微胶囊。同时,我们也致力于研究微粒材料与细胞的相互作用,阐明其物理化学性质对细胞内吞和细胞功能的影响。通过这些研究,我们希望进一步建立功能性微粒材料的生物学功能优化的规律,推动其在生物医学领域的应用。     

Direct Oxidation of N‐Benzylamides to Aldehydes or Ketones by N‐Bromosuccinimide

A simple and efficient approach for the one‐pot transformation of N‐benzylamides to aldehydes or ketones under mild conditions was reported. All the 20 substrates gave moderate to excellent oxidative yields under the optimized conditions. Our study may provide a new approach for the one‐pot synthesis of aldehydes or ketones from the corresponding amides.     

高效液相色谱-四极杆-飞行时间质谱快速筛查鉴别食品中非法添加的62种中药材北大核心CSCD

建立了高效液相色谱-四极杆-飞行时间质谱快速筛查鉴别食品中非法添加的62种中药材的方法。依据卫生部关于进一步规范保健食品原料管理的通知(卫法监发[2002]51号)中可用于保健食品的物品名单,确定食品中可能非法添加的62种中药材原料清单,再从62种中药材中筛选其特征组分,获得不同中药材对应的特征组分清单。62种对照药材经甲醇超声提取后,于Thermo Accucore aQ色谱柱(150 mm×2.1 mm,2.6μm)上分离,在电喷雾正负离子扫描模式下,分别以0.1%(v/v)甲酸水溶液-乙腈和水-乙腈为流动相梯度洗脱,进行一级质谱和二级质谱全扫描检测,采用Library View软件建立不同中药材对应的特征组分的一级精确质量数据库和二级碎片质谱库。样品同法处理后上样分析,采用Peak View软件将样品高分辨数据与自建数据库中的质谱图、精确分子离子质量数、碎片离子质量数、保留时间等相关参数进行快速筛查鉴别分析。该工作通过建立“中药材-特征组分”对应清单,构建了食品中易非法添加的62种中药材中共388种特征组分的高分辨质谱库,每种中药材包括5~10种特征组分,通过对实际食品样品配制酒、代用茶及饮料进行筛查分析,1批次配制酒样品与淫羊藿中药材的7种特征组分匹配一致,推断该配制酒样品中加入了淫羊藿中药材。该法可实现无标准品情况下中药材的定性筛查,具有高通量、准确、简便、快捷的特点,解决了食品中非法添加中药材难以识别和确证的难题,可以实现食品中非法添加中药材的快速筛查鉴别分析。     

Time-resolved particle image velocimetry analysis and computational modeling of transient optically induced electrothermal micro vortex

Trapping, sorting, transportation, and manipulation of synthetic microparticles and biological cells enable investigations in their behavior and properties. Microfluidic techniques like rapid electrokinetic patterning (REP) provide a non-invasive means to probe into the nature of these micro and nanoparticles. The opto-electrically induced nature of a REP micro vortex allows tuning of the trap characteristics in real-time. In this work, we studied the effects of transient optical heating on the induced electrothermal vortex using micro-particle image velocimetry (μ-PIV) and computational modeling. A near infra-red (980 nm) laser beam was focused on a colloidal suspension of 1 μm polystyrene beads sandwiched between two parallel-plate electrodes. The electrodes were subjected to an AC current. The laser spot was scanned back-and-forth in a line, at different frequencies, to create the transient vortex. This phenomenon was also studied with a computational model made using COMSOL Multiphysics. We visualize fluid flow in custom-shaped REP traps by superposing multiple axisymmetric (spot) vortices and discuss the limitations of using superposition in dynamically changing traps.     

N2/Ar等离子体改性对CuO/TiO2可见光光催化活性的影响

研究了N2/Ar介质阻挡放电处理对负载CuO的TiO2可见光光催化活性的影响.采用X射线衍射、紫外-可见分光吸收光谱、透射电镜、X射线光电子能谱和电子自旋共振进行了表征,详细考察了等离子改性参数包括气氛组成、处理时间和处理功率对改性效果的影响,并通过降解甲基橙溶液考察了可见光光催化活性.结果表明,最佳等离子处理条件为N2与Ar比例为8:2,处理时间为20 min,放电电流为1.0 A.最后,使用改性后的光催化剂对模拟含汞废水进行了处理.     

利用光纤传输测量拉曼光谱的研究

采用多模熔石英光纤对磷酸铕玻璃和铒的磷酸盐烧结体样品进行了光纤传输拉曼光谱测量，并与直接测量样品的拉曼光谱进行对比，两者的结果基本符合，从而证实了光纤传输拉曼光谱对样品检测的可行性，达到扩展拉曼光谱仪的应用领域，为特定条件下研究材料性能提供了良好的途径。由此还可发现和研制出新的光电产品材料。     

Tunneling magnetoresistance of the double spin-filter junctions at nonzero bias

A recent theoretical estimation indicated that the NM/FI/FI/NM double spin-filter junction (DSFJ, here the NM and FI represent the nonmagnetic electrode and the ferromagnetic insulator (semiconductor) spacer, respectively) could have very high tunneling magnetoresistance (TMR) at zero bias. To meet the requirement in research and application of the magnetoresistance devices, we have calculated the dependences of tunneling magnetoresistance of DSFJ on the bias (voltage), the thicknesses of ferromagnetic insulators (semiconductors) and the average barrier height. Our results show that except its very high value, the TMR of DSFJ does not decrease monotonously and rapidly with rising bias, but increase slowly at first and decrease then after having reached a maximum value. This feature is in distinct contrast to the ordinary magnetic tunnel junction FM/NI/FM (FM and NI denote the ferromagnetic electrode and the nonmagnetic insulator (semiconductor) spacer, respectively), and is of benefit to the use of DSFJ as a magnetoresistance device.