三维荧光光谱结合二阶校正方法同时测定水中两种酚类

水是生命之源,人们日常生产生活离不开水。近年来水体污染日趋严重,已经危害到人类的健康。酚类化合物(Phenolic Compound)是一种广泛存在且很难降解的有机污染物,指的是芳香烃中苯环上的氢原子被羟基取代所生成的含羟基衍生物,毒性很强,对动植物及人类的生命活动有严重危害。实验研究对象选取间苯二酚(resorcinol,RES)和对苯二酚(hydroquinone,HYD)来配制待测样本,并且在其中3组预测样本中加入苯酚(phenol,PHE)作为干扰物,待测样本和空白溶剂分别用FS920稳态荧光光谱仪(edinburgh instruments,EI)扫描得到荧光光谱数据。对所得到的数据通过扣除空白溶剂法来消除拉曼散射的影响,得到的数据在消除干扰的同时最大程度保留下来原光谱所包含的重要信息。校正后光谱变得更加圆滑,荧光强度显著增强,因此,校正处理后的光谱信息更为准确。利用三维荧光光谱(EEM)结合平行因子分析(PARAFAC)和交替惩罚三线性分解(APTLD)两种二阶校正方法,分别完成在不含干扰物和含有干扰物、同时激发-发射光谱严重重叠时对间苯二酚、对苯二酚的快速、直接、准确测量,并给出定性、定量分析结果。PARAFAC算法对混合体系的组分数(即化学秩)较敏感,组分数选取过大易使其陷入计算"沼泽",迭代次数增多,计算耗时变长。故本文利用核一致诊断法(CORCONDIA)预估计出准确的组分数,保证PARAFAC算法更加快速准确。从定性分析结果知,当不含有干扰物时,PARAFAC能够准确分辨出间苯二酚和对苯二酚,二者荧光峰位置极为接近,很难用传统方法分辨,体现出将三维荧光光谱技术与化学计量学二阶校正方法相结合所具有的"二阶优势";定量分析结果给出,在有干扰物共存时,分别应用两种二阶校正法解析光谱数据结果显示:PARAFAC的浓度预测回收率为93.4%±0.5%~97.1%±1.0%,预测均方根误差小于0.190 mg·L^-1;APTLD的浓度预测回收率为95.9%±1.6%~97.2%±0.8%,预测均方根误差小于0.116 mg·L^-1,通过比较两种方法性能得:PARAFAC对待测物组分数敏感,对待分解的光谱数据严格线性要求高;而APTLD对混合物组分数不敏感,计算速度快,抗噪声能力较强,结果稳定,具有较明显的优势。     

13 C Saturation-Transfer Difference (STD)-NMR Experiments Using INEPT Polarization Transfer

Saturation-transfer difference (STD)-NMR spectroscopy has been widely used to screen potential ligands for binding to large receptor molecules. The STD-NMR experiment is typically based on a proton NMR spectrum, which can suffer from spectral overlap, leading to missing information in STD-based epitope mapping. Two-dimensional STD-NMR experiments can alleviate spectral overlap, but are time consuming. Here, we examine the feasibility of saturating protons in a receptor molecule and observing the STD effect on nearby carbon nuclei after transferring polarization from protons to carbons using the insensitive nuclei enhanced by polarization transfer (INEPT) pulse sequence. We show that under favorable conditions, a 1H→13C STD-INEPT experiment can give information similar to that obtained from a two-dimensional heteronuclear experiment, but in significantly less time. The STD-INEPT experiment could be especially useful when studying mixtures of ligands in which the peak positions in the proton and HSQC spectrum change significantly, and in particular, when using high-throughput, automated methods to analyze the data.     

NeuDATool：支持GPU硬件加速和计算机集群跨节点并行的开源中子散射数据分析软件

实验势精修是20世纪80年代英国散裂中子源无定型材料组开发的用于分析中子散射实验数据的软件. 实验势精修的目标是根据中子散射数据重建样品的三维原子结构. 在过去的几十年,实验势精修被广泛用于中子散射实验数据分析,为实验用户提供了可靠的分析结果. 但是实验势精修是基于共享内存并行计算(OpenMP)的Fortran程序,不支持计算机服务器集群跨节点并行加速和GPU加速;这限制了它的分析速度. 随着计算机服务器集群的广泛建设和GPU加速技术的普遍使用,有必要重新编写EPSR程序以提高运算速度. 本文使用面向对象的C++语言,开发了一套实现EPSR算法的开源软件包NeuDATool;软件通过MPI和CUDA C实现了计算机集群跨节点并行和GPU加速. 使用液态水和玻璃态二氧化硅的中子散射实验数据对软件进行了测试. 测试显示软件可以正确重建出样品的三维原子结构;并且模拟体系达到10万原子以上时,使用GPU加速可以比串行的CPU算法提高400倍以上的模拟速度. NeuDATool为中子实验用户尤其是对熟悉C++编程并希望定义特殊分析算法的实验科学家提供了一种新的选择.     

?4模型真空态间的转换算符

本工作在正则量子化的基础上,对$\phi^4$模型的哈密顿量采取正规序来正规化真空零点能,然后微扰计算了至次领头阶的真空态修正。同时首次得到可以在$\phi^4$模型的两个真空态之间转换的算符,我们相信这个算符也是适当极限条件下产生$\phi^4$扭结(kink)的算符的形式。最后简要说明了真空能的应用。     

Generation of 131 fs mode-locked pulses from 2.8μm Er:ZBLAN fiber laser

We demonstrated a femtosecond mode-locked Er:Zr F4-Ba F2-La F3-Al F3-Na F(Er:ZBLAN)fiber laser at 2.8μm based on the nonlinear polarization rotation technique.The laser generated an average output power of 317 m W with a repetition rate of 107 MHz and pulse duration as short as 131 fs.To the best of our knowledge,this is the shortest pulse generated directly from a mid-infrared mode-locked Er:ZBLAN fiber laser to date.Numerical simulation and experimental results confirm that reducing the gain fiber length is an effective way to shorten the mode-locked pulse duration in the Er:ZBLAN fiber laser.The work takes an important step towards sub-100-fs mid-infrared pulse generation from mode-locked Er:ZBLAN fiber lasers.     

Simulation study on cooperation behaviors and crowd dynamics in pedestrian evacuation

Pedestrian evacuation is actually a process of behavioral evolution. Interaction behaviors between pedestrians affect not only the evolution of their cooperation strategy, but also their evacuation paths-scheduling and dynamics features. The existence of interaction behaviors and cooperation evolution is therefore critical for pedestrian evacuation. To address this issue, an extended cellular automaton(CA) evacuation model considering the effects of interaction behaviors and cooperation evolution is proposed here. The influence mechanism of the environment factor and interaction behaviors between neighbors on the decision-making of one pedestrian to path scheduling is focused. Average payoffs interacting with neighbors are used to represent the competitive ability of one pedestrian, aiming to solve the conflicts when more than one pedestrian competes for the same position based on a new method. Influences of interaction behaviors, the panic degree and the conflict cost on the evacuation dynamics and cooperation evolution of pedestrians are discussed. Simulation results of the room evacuation show that the interaction behaviors between pedestrians to a certain extent are beneficial to the evacuation efficiency and the formation of cooperation behaviors as well. The increase of conflict cost prolongs the evacuation time. Panic emotions of pedestrians are bad for cooperation behaviors of the crowd and have complex effects on evacuation time. A new self-organization effect is also presented.     

Dynamics of scalar fields in an expanding/contracting cosmos at finite temperature

This study extends the investigation of quantum dissipative effects of a cosmological scalar field by taking into account cosmic expansion and contraction.Cheung,Drewes,Kang,and Kim calculated the effective action and quantum dissipative effects of a cosmological scalar field in a recent work,where analytical expressions for the effective potential and damping coefficient were presented using a simple scalar model with quartic interactions,and the work was conducted using Minkowski-space propagators in loop diagrams.In this work,we incorporate the Hubble expansion and contraction of the cosmic background and focus on the thermal dynamics of a scalar field in a regime where the effective potential changes slowly.Given that the Hubble parameter,H,attains a small but non-zero value,we carry out calculations to the first order in H.If we set H=0,all results match those in flat spacetime.Interestingly,we must integrate over the resonances,which in turn leads to an amplification of the effects of a non-zero H.This is an intriguing phenomenon,which cannot be uncovered in flat spacetime.The implications on particle creations in the early universe will be studied in a forthcoming study.     

掺杂Tb3+的混合碱土金属钨酸盐的合成和性质

合成了掺杂Ｔｂ（３＋）的混合碱土金属钨酸盐，测定了其发射光谱和激发光谱，用粉末Ｘ射线衍射和电子衍射法表征了其晶体结构，并对钨酸钙钡单晶体进行了Ｘ射线能谱成份分析．探讨了碱土金属钨酸盐的溶混性成因以及在这些晶体中Ｔｂ（３＋）发光和能量传递机理．     

对固体圆二色光谱测试方法的再认识——兼谈“浓度效应”

对近期发展的固体圆二色(CD)光谱测试方法进行了概述、评价和比较, 着重探讨了“浓度效应”的存在使固体CD光谱失真的原因. 通过对本课题组和其他作者已报道的四种化合物的固体CD谱再测试的反思, 强调了依手性化合物的手性光谱学性质不同, 根据浓度梯度实验选择其合适测试浓度的必要性. 对固有手性的阻转异构化合物(S)-1,1'-联二萘酚(S-BINOL)进行了成膜法固体CD谱浓度梯度测试, 发现所得固体薄膜CD谱中也存在着“浓度效应”     

N－（苦基）－7－氮杂－1，4，10，13－四硫杂环十六烷的晶体结构研究

Ｎ－（苦基）－７－氮杂－１，４，１０，１３－四硫杂环十六烷的晶体结构研究秦勇，杨季秋，罗世琼（中国科学院成都有机化学研究所成都６１００４１）关键词：生色冠硫醚，晶体结构生色冠硫醚能选择性地络合过渡金属离子，从而导致其光谱行为的变化，因而此类化合物是过...