7种白藜芦醇及其多羟基位衍生物的清除自由基活性机理的理论预测分析

白藜芦醇是一种具有广泛抗氧化活性的多酚类天然化合物,能有效阻断自由基链式反应。为研究白藜芦醇及其相关衍生物的清除自由基的活性机理及性质,本实验设计7种白藜芦醇及其多羟基衍生物结构并构建分子模型,使用Gaussian 09软件通过密度泛函法DFT对7种分子进行量子化学计算。分析发现原子电荷分布图和前线分子轨道图能直观阐述白藜芦醇及其多羟基衍生物的活性基团;羟基位OH电荷差值和前线分子轨道π电子云密度能很好表征各羟基位活性顺序;根据前线分子轨道能级差△E及能隙Egap对照表征预测了白藜芦醇及其多羟基衍生物的活性大小以及各羟基位的活性顺序,其中各羟基的活性顺序4、4’位羟基>3、3’位羟基>5、5’位羟基,且4、4’位羟基位是主要的活性位点,其相应量化参数能作为推测分子抗氧化活性的主要指标。最终预测3,3’,4,4’,5,5’-六羟基反二苯代乙烯是7种白藜芦醇及其多羟基衍生物中抗氧化活性最高的分子结构。通过量子化学计算研究所得结果对高抗氧化活性的白藜芦醇相关衍生物结构的筛选和设计具有理论指导意义。 更多还原     

Local distinguishability by projective measurement

This paper proves that a set of orthogonal pure states are indistinguishable by restricted local projective measurement and classical communication if the sum of their Schmidt ranks is larger than the dimension of their joint Hilbert space. This result is useful in determining the local distinguishability of quantum states and is stronger in some respects than that of Hayashi et al [Phys. Rev. Lett. 96, 040501]. In addition, it presents a new method to determine the local distinguishability of orthogonal states by projecting measurement operators into their subspaces.     

金属材料内部缺陷精确工业CT测量方法

利用图像点扩散函数(PSF)近似计算法建立线阵探测器工业CT金属材料X射线衰减测量模型,并利用该测量模型对垂直于X射线平面边界灰度幅值进行数值计算,获得当前PSF曲线。在此基础上,建立基于近似PSF曲线的缺陷检测理论模型,并对缺陷进行定量检测分析。采用高能6 MeV工业CT线阵探测器系统,对含有人工缺陷的不锈钢试块进行缺陷检测试验。结果表明:相比于传统半高宽缺陷测量方法,本实验方法在缺陷定量检测精度上有较大提高,从而为提升金属材料内部缺陷的定量检测水平提供新的方法和技术途径。     

Magnetic properties of a three layer superlattice with a crystal field

In this paper the magnetic properties of a three layer superlattice with the crystal field on the honeycomb and square lattice have been studied based on the effective-field theory with self-spin correlations and the differential operator technique. The effects of the crystal field and longitudinal magnetic field on the susceptibility are discussed in detail. A number of interesting phenomena, originating from the competition between the longitudinal magnetic field, crystal-field, and coordination number, have been found.     

Properties of the ground state in a spin-2 transverse Ising model with the presence of a crystal field

The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field are studied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).     

Internal energy and specific heat in a ferromagnetic- antiferromagnetic double layers

The internal energy and specific heat of a Heisenberg ferro- antiferromagnetic double-layer system are studied by using spin-wave theory and the retarded Green function method at low temperatures. Numerical results show that the antiferromagnetic intralayer coupling $J_2 $ has an important influence on internal energy and specific heat for a four-sublattice system with antiferromagnetic (or ferrimagnetic) interlayer couplings.     

水泵水润滑导轴承耐久性研究

水泵水润滑导轴承的耐久性主要取决于轴瓦材料的耐磨性.以常用的橡胶导轴承为例,分析了轴瓦磨损速率的影响因素及影响规律,建立了轴瓦磨损速率的计算公式.以某泵站为例,确定了导轴承橡胶轴瓦磨损速率各个影响因素的取值范围及概率密度函数,建立了基于可靠度的导轴承耐久性理论,计算了基于可靠度的水润滑橡胶导轴承的运行寿命.结果表明:水体含沙量对橡胶轴瓦磨损速率影响较大.橡胶导轴承采用清水润滑时,具有95%可靠度的运行寿命为4.2 a;而采用含沙量为0.15%的河水润滑时,具有95%可靠度的运行寿命仅为0.5 a.研究结果对合理确定水润滑导轴承的润滑介质和检修周期,提高其可靠耐久性具有重要意义.     

Effects of anisotropy on quantum fluctuation of a three-layer system with mutisublattice

The quantum fluctuations of a three-layer Heisenberg model with six sublattices are studied by the retarded Green’s function method and the spin-wave theory.The effects of anisotropy on the quantum fluctuations at zero temperature are discussed.The results show that the interlayer anisotropy plays an important role in balancing the quantum competitions.     

壳聚糖基多孔碳材料的制备及其超级电容性能

以胶态SiO₂纳米粒子为模板,壳聚糖为碳源,ZnCl₂为活化剂,制备了具有不同比表面积和孔体积的氮掺杂介孔碳。采用多种表征手段对碳材料的微观形貌、比表面积和孔道结构进行了表征,探究了壳聚糖与SiO₂纳米粒子的比例以及ZnCl₂活化剂对碳材料孔体积和比表面积的影响。结果表明,在未使用活化剂时碳材料(CSi-1.75)的孔体积高达4.53 cm³·g^-1,但其比表面积最小(729 m²·g^-1);使用ZnCl₂作为活化剂制备的碳材料(CSi-1.75-Zn)比表面积为1 032 m²·g^-1,但其孔体积下降到1.99 cm³·g^-1,且具有最多的吡啶氮和吡咯氮。在以6.0 mol·L^-1KOH为电解液的三电极体系中,当电流密度为0.5 A·g^-1时,CSi-1.75...     

基于最邻近规则的移动端行人运动特征辨识

针对当前行人运动特征监测方案中存在运动信息种类单一、特征提取不完善、识别算法复杂且需要依赖专业检测设备等问题,提出基于智能移动端内置惯性传感器的行人运动特征自动辨识方案,为运动特征识别提供准确多样的运动信息。采集移动端MEMS加速度计输出信息后,分别提取加速度数据的三种时域及频域特征后,通过训练最邻近规则分类器实现行人行走、跑步和上下楼梯运动模式的自动识别。不同年龄不同身高的男女性运动特征提取实验结果表明,基于最邻近规则的移动端行人运动特征辨识方法对4种日常活动的平均查准率和查全率分别达到88.7%和90.3%,对提高微惯性行人导航系统普适性具有促进作用。