配合物Zn(TC-TTF)0.5(bipy)2(CH3OH)的合成与结构表征

在有机导体和超导体领域,四硫富瓦烯(TTF)及其衍生物受到研究者广泛的关注[1,2].由于TTF电荷转移金属配合物具有特殊的结构和性质,它们不仅可以作为分子导体的构成部分,而且可以作为非线性光学材料、传感器、液晶材料以及薄膜材料的构筑模块,在材料化学等诸多领域显示出广阔的应用前景[3～5].     

纹党参与白条党参红外光谱的SIMCA聚类鉴别方法研究

以纹党参和白条党参的红外光谱为聚类分析的对象,研究了红外光谱结合SIMCA聚类分析法对纹党参和白条党参进行识别与分类的可行性.选取400 ～2 000 cm~(-1)范围内的光谱,通过基线补偿(Offset)和散射校正(MSC)等预处理后,采用SIMCA聚类分析法建立识别模型.结果表明,所建模型对纹党参和白条党参的识别率分别达92%和96%,拒绝率均为100%.用盲样对所建模型进行了测试,测试结果全部正确.该法可实现对纹党参和白条党参的快速鉴别.     

多目标预测模型在黑龙江垦区大豆产量预测中的应用

在预测模型的均值和稳定性基础上,建立了多目标组合优化模型,并以黑龙江九三地区35年的大豆产量数据为例,利用该地区大豆单产的Logistic模型和大豆产量与气象因子的逐步回归模型建立了多目标组合优化模型,并计算出最优解.结果表明,该组合模型没有最优点,而有非劣解.该方法对提高模型的精度,指导大豆生产具有重要意义.     

货运列车编组调度问题的模型与算法研究

从双向编组站运输生产实际情况出发,以最大化车站发出车数和最小化车辆在站平均停留时间(中时)为目标,综合考虑解体、编组调机能力限制、到发列车车流接续、车流在站停留时间约束的影响,建立了车站货运列车编组调度问题的多目标非线性混合整数规划模型,结合该优化模型难以求解的特点,将编组调度问题分解为配流、待解车列解体和待编车列编组三个子问题,进而设计了求解该问题的分层启发式算法,对正常和特殊运输组织条件下的列车编组调度问题进行了求解.     

一个求解对称锥互补问题的具有非单调线搜索的光滑算法的全局收敛性

提出一个求解单调对称锥互补问题（简记为SCCP）的具有非单调线搜索的光滑算法,并且证明提出的算法在所求解问题的解集非空的条件下是全局收敛的.这样的假设比现有的大多数求解对称锥优化问题的算法中所使用的假设都要弱.最后在适当的条件下,证明所提算法得到的解是一个极大互补解.     

用能量自洽法研究双原子分子离子XY+的五阶解析势能函数

将用于研究双原子分子离子XY⁺解析势能函数的能量自洽法(energy consistent method for ion XY⁺,ECMI)从三阶推广到五阶,并将双原子分子离子XY⁺的三阶解析势能函数ECMI(3)推广为五阶的解析势能函数ECMI(5),研究CO⁺的B²Σ⁺态和SO⁺的b⁴Σ^-态的解析势能函数.结果表明,CO⁺的B²Σ⁺态和SO⁺的b⁴Σ^-态的新解析势能函数ECMI(5)势与基于实验的RKR数据符合得很好,优于常用的中性双原子分子势能函数Morse势、HMS势和双原子分子离子XY⁺的ECMI(3)势在这两个离子状态下的表现.不仅如此,ECMI势给出了对原子分子碰撞等诸多研究非常重要的正确理解极限和全程势能数据.     

Lewis Acidic Guanidinium Ionic Liquids:Novel,Efficient and Recyclable Catalysts for Aminolysis of Epoxides

Lewis acidic guanidinium ionic liquid(LAGIL) 2c was used as a novel, efficient and recyclable catalyst for aminolysis of epoxides under solvent-free and room temperature conditions, giving the corresponding β-amino alcohols with moderate to excellent regioselectivity(up to 91:9) in high yields(up to 97%). In addition, LAGIL 2c was recycled three times without any loss of catalytic activity and selectivity to the product.     

A Comparative Study of fB within QCD Sum Rules with Two Typical Correlators up to Next-to-Leading Order

The B-meson decay constant f_B is an important component for studying the B-meson decays, which can be studied through QCD sum rules. We make a detailed discussion on f_B from two sum rules up to next-to-leading order, i.e. sum rules I and II, which are derived from the conventional correlator and the correlator with chiral currents respectively. It is found that these two sum rules are consistent with each other. The sum rules II involves less non-perturbative condensates as that of sum rules I, and in principle, it can be more accurate if we know the dimension-four gluon condensate well. It is found that f_B decreases with the increment of m_B, and to compare with the Belle experimental data on f_B, both sum rules I and II prefer smaller pole b-quarkmass, m_b=4.68±0.07 GeV. By varying all the input parameters within their reasonable regions and by adding all the uncertainties in quadrature, we obtain f_B=172^{+23}_{-25} MeV for sum rules I and f_B=214_{-34}^{+26} MeV for sum rules II.     

Simple Scheme for Realizing the General Conditional Phase Shift Gate and aSimulation of Quantum Fourier Transform in Circuit QED

We propose a theoretical scheme for realizing the generalconditional phase shift gate of charge qubits situated in ahigh-Q superconducting transmission line resonator. Thephase shifting angle can be tuned from 0 to 2π by simplyadjusting the qubit-resonator detuning and the interaction time.Based on this gate proposal, we give a detailed procedure toimplement the three-qubit quantum Fourier transform withcircuit quantum electrodynamics (QED). A careful analysis of thedecoherence sources shows that the algorithm can be achieved with ahigh fidelity using current circuit QED techniques.     

镀金膜锥形光纤液体传感

锥形光纤液体传感是通过探测在被测液体中倏逝场的透射深度来表征液体的一种传感技术。为提高传感灵敏度,提出了在锥形光纤表面镀金膜的构想,并通过比较镀金膜与未镀膜的锥形光纤接收端的倏逝场光强对液体折射率的响应,阐述了镀金膜对提高传感灵敏度的作用。研究发现,镀有金膜的锥形光纤传感器灵敏度得到了明显改善。同时还研究了光纤的锥度比、光源的波长对传感性能的影响,通过优化找到了合适的光源波长及锥度比。优化后的镀金锥形光纤接收端的光强对待测液体折射率的响应明显并成近似线性反比关系,此结构的锥形光纤可被标定为液体折射率传感器件。研究工作为制作高灵敏度的锥形光纤液体传感器提供了理论依据。