基于粗粒化模型对有机溶剂的分子动力学模拟

在基于Boltzmann分布对四种基本构象进行Monte Carlo取样后, 通过与全原子模型的范德华势比较得到了Gay-Berne (GB)参数. 又在对用量化计算得到的分子体系的电势进行电荷、偶极矩和四极矩的拟合后, 得到了电多极展开势(EMP)参数. 利用得到的粗粒化参数, 基于粗粒化模型, 对CHCl₃及四氢呋喃(THF)两种有机溶剂进行了分子动力学模拟(MDS), 并将结果同全原子模拟进行了比较. 计算结果表明用粗粒化模型从整体上能重复全原子模型的模拟结果, 但在某些细节的计算与全原子模型有偏差, 其原因可能是目前工作仅考虑了单位点情况, 为此今后在对具有复杂结构的分子进行粗粒化模拟时还应考虑合理放置及增加相互作用位点.     

Al掺杂对正极材料LiNi0.33-xMn0.33Co0.33AlxO2结构和电化学性能的影响

以柠檬酸为螯合剂利用快速湿化学法合成了具有α-NaFeO₂型层状结构的LiNi_0.33-xMn_0.33Co_0.33Al_xO₂(x=0.00,0.01,0.02, 0.04)正极材料,并通过X-射线衍射、充放电测试、循环伏安和交流阻抗对材料的结构和电化学性能进行了系统研究。XRD结果表明此方法合成的材料具有很好的层状结构且阳离子的混排度随着Al³⁺含量的增加而下降。电化学测试表明,LiNi_0.31Mn_0.33Co_0.33Al_0.02O₂具有很好的电化学性能和和循环性能,1C放电倍率下首次放电比容量达到176.9 mAh·g^-1,且Al³⁺的掺杂能有效提高电荷在电极界面间转移并抑制了在高压循环过程中电荷转移阻抗的增加。     

Iron-catalyzed bromination of aryl azides by N-bromosuccinimide:Efficient method for the synthesis of brominated aryl azides

An efficient and mild protocol for bromination of aryl azides with N-bromosuccinimide（NBS） under FeCl₃ catalysis in 1,2- dichloroethane was developed.It is proved to be an efficient method for obtaining brominated aryl azides.     

核壳结构型阻燃剂研究进展

通过微胶囊化技术可赋予阻燃剂以特殊的核壳结构,从而有效减小阻燃剂吸湿性,增加与基体相容性,明显提高阻燃高分子复合材料力学、耐水、阻燃等性能.本文扼要论述了核壳结构型卤系、氢氧化镁、红磷、无机磷系、有机磷系以及膨胀阻燃体系的研究现状,并阐述了该特殊阻燃剂的研究重点与发展趋势.     

不对称姜黄素类似物的合成及其清除自由基的研究

姜黄素类化合物中,非对称结构的单去甲氧基姜黄素具有一些特殊的生物活性.通过碱法合成2-单取代苯亚甲基环戊酮中间体,再用酸催化合成了10不对称的单羰基姜黄素类似物,多酚羟基的类似物可以不通过羟基保护直接合成,其中,除A1外其它9个为新化合物,并测试了所合成类似物对DPPH自由基的清除能力.结果表明类似物的酚羟基对自由基清...     

高效液相色谱法同时检测蜂蜜中的5类抗生素残留

建立了蜂蜜中氯霉素类、硝基咪唑类、喹诺酮类、磺胺类、四环素类5类共15种抗生素残留同时检测的高效液相色谱分析方法.蜂蜜经pH 2.0的磷酸水溶液溶解后直接用PCX固相萃取小柱净化富集,以乙腈-磷酸溶液(pH 2.5)作流动相,梯度洗脱,紫外检测器在274、315 nm波长下进行检测.15种抗生素在0.2 ～20.0 m...     

玄参、生地黄、紫草等六种中药中微量元素含量的测定

为了解中药中微量元素的含量与其药物的作用机制关系,用原子吸收分光光度计测定了玄参、生地黄、紫草、水牛角、牡丹皮、赤芍中铁(Fe)、镁(Mg)、铜(Cu)、钙(Ca)、锌(Zn)、铬(Cr)、钼(Mo)等7种微量元素的含量.结果表明,Ca的含量最高,Cu的含量几乎最低.这6种中草药含有多种对人体有益的微量元素,与它们的药...     

Electrochemical study of thymine dimer based on DNA charge transfer

Differential pulse voltammetry was used to study the formation and level of thymine dimer in DNA duplex modified on a gold electrode. The electrochemical signal of methylene blue coupled with ferricyanide can be obtained via DNA mediated electron transfer, which would be blocked during the formation of thymine dimer. DNA duplexes with different sequences differ in the level of thymine dimer under the same UV irradiation. Futhermore, the presence of guanine base directly preceding -TT- can effectively decrease the level of thymine dimer, possibly due to the self-repair process in which guanine participates. The proposed method can be further applied to DNA self-repair analysis.     

Efficient and regioselective 9-endo cyclization of α-carbamoyl radicals

With the promotion of Lewis acid BF(3)?OEt(2), various N-(hex-5-enyl)-2-iodoalkanamides underwent efficient and regioselective 9-endo iodine-atom-transfer radical cyclization reactions at room temperature. The cyclized products were readily converted to the corresponding azonan-2-ones by reduction with Bu(3)SnH or to hexahydroindolizin-3(5H)-ones by treatment with aqueous Na(2)CO(3) in a one-pot, two-stage manner.     

Comparison and characterization of polysaccharides from natural and cultured <Emphasis Type="Italic">Cordyceps</Emphasis> using saccharide mapping

Comparison and characterization of polysaccharides from natural and cultured Cordyceps on the basis of their chemical characteristics such as glycosidic linkages were performed for the first time using saccharide mapping. The results showed that polysaccharides from most of the natural and cultured Cordyceps had similar responses to enzymatic digestion. These polysaccharides mainly contained (1→4)-β-D-glucosidic linkages, and (1→4)-α-glucosidic, (1→6)-α-glucosidic, 1,4-β-D-mannosidic, as well as (1→4)-α-D-galactosiduronic linkages also existed in some polysaccharides. Especially, natural and cultured Cordyceps polysaccharides could be discriminated on the basis of high performance liquid chromatography profiles of pectinase hydrolysates, which is helpful to control the quality of polysaccharides from Cordyceps.