LiBr分子基态光谱常数和分子常数研究

采用高精度的量子化学从头计算多参考组态相互作用方法和相关一致基, 计算了LiBr分子基态的光谱常数和势能曲线. 为获得更准确的结果, 计算中还考虑了二阶Douglas-Kroll-Hess相对论修正对LiBr分子基态的平衡键长、谐振频率和离解能影响. 将计算得到的势能曲线拟合为Murrell-Sorbie解析势能函数形式, 并进一步计算得到LiBr分子基态的其它光谱常数,ωeχe, αe, Be, D0. 比较发现它们与实验值符合的非常好. 通过求解核运动径向Schrodinger方程, 找到了LiBr分子基态的全部振动态. 还计算了每一个振动态的振动能级、经典转折点和惯性转动常数, 这些结果与已有的实验值一致.     

Investigation of the equality constraint effect on the reduction of the rotational ambiguity in three-component system using a novel grid search method

The obtained results by soft modeling multivariate curve resolution methods often are not unique and are questionable because of rotational ambiguity. It means a range of feasible solutions equally fit experimental data and fulfill the constraints. Regarding to chemometric literature, a survey of useful constraints for the reduction of the rotational ambiguity is a big challenge for chemometrician. It is worth to study the effects of applying constraints on the reduction of rotational ambiguity, since it can help us to choose the useful constraints in order to impose in multivariate curve resolution methods for analyzing data sets. In this work, we have investigated the effect of equality constraint on decreasing of the rotational ambiguity. For calculation of all feasible solutions corresponding with known spectrum, a novel systematic grid search method based on Species-based Particle Swarm Optimization is proposed in a three-component system.     

Assessment and distinction of commercial soy protein isolate product functionalities using viscosity characteristic curves

To simplify the assessment method of soy protein isolate（SPI） functionalities,the viscosity and functionalities of commercial SPI products were studied.Viscosity value（y） increases with increasing concentration（x） and exhibits a highly significant correlation with the exponential equation y = a·e^bx.The b values of products are gradually enhanced from dispersion,emulsion and injected to gel type.Products with low b values（<0.2）,and high dispersivity were dispersion-type.Products having high b values （>0.4） and gel springiness were gel-type.The other products with centered b value（0.2-0.4）,high solubility and emulsifying capacity were emulsion-type.     

化学教育硕士研究生的科学本质观研究*——基于对科普微视频的分析

以构建的科学本质要素框架作为分析工具,研究学生经科普微视频分析所呈现的科学本质观。结果表明,学生无法全面、深入分析视频呈现的科学本质,反映了局限的科学本质观,而经过讨论与汇报能在一定程度上提升其科学本质观。据此,为化学教育硕士研究生的培养工作提出3点建议,即将科普微视频作为科学本质教育的素材,促进学生形成完整且深刻的科学本质观,发展学生准确抽提课程资源中的科学本质的能力。     

Calibration Curve with Improved Limit of Detection for Cadmium in Soil: An Approach to Minimize the Matrix Effect in Laser-Induced Breakdown Spectroscopic Analysis

The present article describes a working or combined calibration curve in laser-induced breakdown spectroscopic analysis, which is the cumulative result of the calibration curves obtained from neutral and singly ionized atomic emission spectral lines. This working calibration curve reduces the effect of change in matrix between different zone soils and certified soil samples because it includes both the species' (neutral and singly ionized) concentration of the element of interest. The limit of detection using a working calibration curve is found better as compared to its constituent calibration curves (i.e., individual calibration curves). The quantitative results obtained using the working calibration curve is in better agreement with the result of inductively coupled plasma–atomic emission spectroscopy as compared to the result obtained using its constituent calibration curves.     

不同粒径尿微晶的ζ电位、自相关曲线和聚集状态

采用纳米粒度仪和透射电子显微镜(TEM)比较研究了10例尿石症患者和10例健康对照者的尿液经不同孔径滤膜(0.22、0.45、1.2、3.0、10μm)过滤后,尿微晶平均粒径(d)、粒度分布、自相关曲线、ζ电位和聚集状态的变化。随着滤膜孔径由0.22μm增至10μm,患者尿微晶的d值由162 nm增至3 227 nm,自相关曲线平滑性变差,自相关时间(Ta)由1.92 ms增至2100 ms,ζ由-2.65 mV减小至-9.21 mV,TEM显示尿微晶尺寸差异大,部分尿微晶处于聚集状态。而对照者尿微晶的d值仅由187 nm增加至1 010 nm,自相关曲线平滑,Ta由1.40 ms增加至6.67 ms,ζ平均值由-5.22 mV减小至-6.89 mV,TEM显示尿微晶均匀分散,尺寸较小。上述结果表明:尿石患者的尿液体系不稳定,其尿微晶聚集程度高,导致尿石症形成的危险性增加。     

碳包覆纳米铁镍磁性颗粒的合成

通过在双温控的化学气相沉积炉中热解四吡啶并卟啉铁镍混合物,合成了碳包覆铁镍纳米颗粒。原料中四吡啶并卟啉铁镍的质量比为7∶3;扫描电镜和透射电镜的结果显示碳包覆铁镍纳米颗粒形貌均匀,直径为100~300 nm;能谱结果显示碳包覆铁镍纳米颗粒是由铁、镍和碳组成;拉曼光谱证明产物有大量的缺陷存在,可能是由于球状结构上的碎片引起的;此外,磁性能测试表明室温下,碳包覆铁镍纳米颗粒有很高的饱和磁化强度,为56.3 emu·g^-1;而其产物的矫顽力趋近于零,呈超顺磁性,适合用于催化剂载体。     

Yb3+,Er3+掺杂的SrAl2O4:Eu2+,Dy3+长余辉材料的发光特性

根据Dorenbos能级模型的推论,利用掺杂Yb3+和Er3+对典型的长余辉材料SrAl2O4:Eu2+,Dy3+(简称SAO:ED)的发光特性(发光强度和余辉时间)进行调制.在发光特性分析中,发展并使用了一种简便易行的解析模型,而不是常用的多项e指数衰减函数的经验模型.研究发现,正如Dorenbos所预言的,Yb+3...     

100 W全光纤声光调Q光纤激光器实验研究

 报道了一台全光纤结构主振荡功率放大(MOPA)型掺镱脉冲光纤激光器,以光纤光栅为腔镜,光纤型声光调Q的光纤激光器为种子源,通过两级掺镱双包层光纤放大器实现功率放大。对声光调Q的光纤激光器输出特性进行了研究,比较了不同泵浦波长、不同重复频率对激光输出功率和脉冲宽度的影响,并实现了最短脉冲宽度25 ns、单脉冲能量45 μJ的脉冲激光输出。在重复频率50 kHz时,对脉冲宽度130 ns、平均功率0.6 W的种子光进行放大,得到了平均功率102.5 W、脉冲宽度约240 ns的激光输出。