单光子电离质谱法用于不同品牌真假酒的快速鉴别

利用单光子电离飞行时间质谱法(SPI-TOF-MS),结合主成分分析(PCA),在无需样品预处理的条件下,建立了快速准确鉴别酒(包括白酒和劲酒)类样品真假的方法。同时,利用光电子电离质谱法(PEI-TOF-MS)对SPI-TOF-MS的准确度和可靠性进行了验证。结果表明,本方法不仅能快速实现对茅台等5种不同品牌酒的真假区分,还可以对影响酒的品质的特征物质进行分析和鉴定。与其它离子化技术(如EI,PEI,ICP等)相比,SPI作为一种"软"电离源,更容易产生分子离子峰,图谱更简单。因此,本方法有望应用于市场上酒类饮品的真假鉴别及品质的鉴定,对于快速筛选伪劣酒类产品有着重要的应用价值。     

线圈炮弹丸受力的两种表示及等价性

从物理学基本原理出发,以线圈炮的简单模型为例,导出了计算弹丸所受磁场力的两种表示.证明了它们的等价性,并把结论推广到一般线圈炮的情形.     

A biosensor based on graphene nanoribbon with nanopores: a first-principles devices-design

A biosensor device,built from graphene nanoribbons(GNRs) with nanopores,was designed and studied by firstprinciples quantum transport simulation.We have demonstrated the intrinsic transport properties of the device and the effect of different nucleobases on device properties when they are located in the nanopores of GNRs.It was found that the device’s current changes remarkably with the species of nucleobases,which originates from their different chemical compositions and coupling strengths with GNRs.In addition,our first-principles results clearly reveal that the distinguished ability of a device’s current depends on the position of the pore to some extent.These results may present a new way to read off the nucleobases sequence of a single-stranded DNA(ssDNA) molecule by such GNRs-based device with designed nanopores     

2-噻吩甲胺的合成研究

以2-噻吩甲醛为原料,通过与盐酸羟胺的肟化反应制得2-噻吩甲醛肟,然后将其在氢氧化钠水溶液中用锌粉还原生成了2-噻吩甲胺。提供了一条合成2-噻吩甲胺的新路线,2步反应的总收率为64%。文中对上述2步反应的条件分别进行了优化。考察了溶液酸碱度,温度和时间对肟化反应的影响,并     

通过确定初始电离位点预测吲哚类生物碱质谱的特征裂解规律

确定初始电离位点是EI源质谱解析中一个至关重要的环节. 本文提出了一种确定初始电离位点的新方法. 该法通过计算和分析分子离子自旋密度, 进而比较从中性分子到分子离子的电荷变化和键长变化, 从而确定初始电离位点. 对简单吲哚类生物碱质谱的特征裂解机理进行了预测, 结果与标准物质的质谱吻合. 在此基础上, 与传统的根据基团电离能确定电离位点的方法进行了比较. 结果表明, 该法优于电离能方法. 此法不仅可用于预测以α-裂解为主导的吲哚生物碱和其它含氮化合物的质谱裂解规律, 还为揭示其它小分子化合物以及气相多肽离子的裂解机理奠定了基础.     

Negative differential resistance behaviour in N-doped crossed graphene nanoribbons

By using first-principles calculations and nonequilibrium Green’s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance (NDR) behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.     

中红外光谱检测不同浓度乙醇柴油性能指标

利用中红外光谱和化学计量学实现了对乙醇柴油各项性能指标的定量分析。实验样品96个,为32种不同浓度的乙醇柴油溶液。采用S-G平滑、MSC、微分处理(1stD和2ndD)、SNV等四种方法对光谱数据进行预处理,并结合八种波段筛选方法(UVE,CARS,SPA,RPLS,UVE-SPA,UVE-CARS,SPA-CARS,UVE-SPA-CARS)对乙醇柴油MIR光谱数据进行处理,分别建立乙醇柴油密度、粘度、乙醇含量的PLSR模型,得出以下主要结论：综合比较八种变量筛选方法,发现UVE-SPA-CARS-PLS对乙醇含量的建模效果最好,模型预测集的R_p和RMSEP分别为0.978 1和0.825 5。变量筛选较原始光谱建立的模型来说,不仅模型输入数量减少,预测效果也有所提高。     

辉石系矿渣微晶玻璃冲蚀磨损研究

采用熔融法以白云鄂博尾矿和粉煤灰为主要原料,制备了亚微米级辉石系矿渣微晶玻璃.采用XRD、SEM表征了其结构.以等量国产标准36#黑色SiC颗粒为磨粒,分别研究了该微晶玻璃在不同冲蚀角(30°～ 90°)、磨粒流量(0.22～3.9 g·s-1)、载荷(0.1 ～0.5 MPa)下的磨耗量变化规律.并通过冲蚀表面、剖面分析,单冲击实验和断裂分析研究了该微晶玻璃冲蚀磨损过程和机制.结果表明该微晶玻璃在相应冲蚀条件下,磨耗量随冲蚀角的增加逐渐增大;随磨粒流量的增加而减少;随着载荷的增加而线性增加.其冲蚀磨损去除方式以远大于晶粒的颗粒或残片脆性断裂为主导,部分冲蚀区域会产生冲蚀裂纹.断裂主要沿晶断裂或者穿过玻璃相断裂,也可能存在穿晶解理断裂.     

基于贝叶斯极值估计的商业银行内部欺诈风险度量研究

内部欺诈风险是我国商业银行面临的一个重大风险来源。本文针对内部欺诈具有的低频率高损失的特点,采用不同分布分段刻画其损失统计分布规律,对于低于和高于门限值的样本点,采用Box-Cox变换和全Paretian分布模型进行分析,然后采用贝叶斯估计对全Paretian分布模型的参数进行估计,接着在此基础上对建立了一个内部欺诈风险度量模型,然后使用所构建的风险度量模型对操作风险在险风险值、经济资本和最大可能损失进行了测算,最后提出了防范操作风险的政策建议。     

Stochastic Simulation of Turing Patterns

We investigate the effects of intrinsic noise on Turing pattern formation near the onset of bifurcation from the homogeneous state to Turing pattern in the reaction-diffusion Brusselator. By performing stochastic simulations of the master equation and using Gillespie＇s algorithm, we check the spatiotemporal behaviour influenced by internal noises. We demonstrate that the patterns of occurrence frequency for the reaction and diffusion pro- cesses are also spatially ordered and temporally stable. Turing patterns are found to be robust against intrinsic fluctuations. Sfochastic simulations also reveal that under the influence of intrinsic noises, the onset of Turing instability is advanced in comparison to that predicted deterministically.