硫化镉微晶掺杂玻璃及薄膜的制备与光学性能的研究

用溶胶－凝胶法制备了硫化镉微晶掺杂玻璃和薄膜材料，使用了三种不同的方法引入所需的Ｓ＾２－离子，通过Ｘ射线和透射电镜等实验手段，分析了微晶结构显微相，标定出晶体确为ＣｄＳ，并测得微晶的尺寸。从室温吸收光谱上观察到吸收截止边随着ＣｄＯ掺杂凝胶在１５０℃时通Ｈ２Ｓ气体时间的延长（１－８ｈ）而移向长波方向，从而确定其为量子尺寸效应的实验依据。在Ｎｄ：ＹＡＧ强激光光场的作用下，薄膜样品中观察到二次谐波信号，     

一种基于混合量子粒子群的快速运动目标跟踪算法研究

量子粒子群算法在优化过程中需要权衡局部探索性和全局开拓性,进化后期由于全局开拓能力的丧失使得种群多样性减少,设计了一种基于欧式距离的混合量子粒子群算法,通过计算粒子的种群多样性,当种群多样性低于阈值范围时加入基于欧式距离的种群划分策略划分子种群,从而保证获得全局最优解。利用标准测试函数验证提出的混合量子群算法有效性。提出了基于混合量子粒子群的Mean Shift算法(HQPSO Mean Shift)完成目标快速跟踪,克服传统Mean Shift算法的在跟踪快速移动目标时出现"跟丢"的问题。     

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS OF GAS DIFFUSION AND SOLUBILITY IN RUBBERY AMORPHOUS HYDROCARBON POLYMERS

Diffusion coefficients D of H 2 , He, O 2 , N 2 , and CO 2 in different rubbery amorphous polymeric matrices were estimated by atomistic molecular dynamics simulations at 298 K using the Einstein relationship, and compared with the relevant experimental values, where available. The simulated diffusion coefficients D of all the gases in all polymers considered almost regularly decreased with increasing molecular gas volumes and increasing polymer glass transition temperature. Further, solubility coefficients and heats of solution were obtained for all gases from Grand Canonical Monte Carlo simulations, which were also used to calculate sorption isotherms. In general, there is a good agreement between experimental and simulated values of diffusion and solubility coefficients for all gases considered.     

Algorithms for Quantum Branching Programs Based on Fingerprinting

In the paper, we develop a method for constructing quantum algorithms for computing Boolean functions by quantum ordered read-once branching programs (quantum OBDDs). Our method is based on ˉngerprinting technique and representation of Boolean functions by their characteristic polynomials. We use circuit notation for branching programs for desired algorithms presentation. For several known functions our approach provides optimal QOBDDs. Namely we consider such functions as MODm, EQn, Palindromen, and PERMn (testing whether given Boolean matrix is the Permutation Matrix). We also propose a generalization of our method and apply it to the Boolean variant of the Hidden Subgroup Problem.     

基于EPR态的量子代理签名方案*

提出了一种量子代理签名方案,利用量子力学中Einstein-Podolsky-Rosen(EPR)的纠缠特性并结合经典编码方法来实现对量子比特串的签名和验证。在本方案中,原始签名人可以将自己的签名权委托给代理签名人,而量子密钥分配和一次一密保证了新方案的无条件安全性。研究表明新方案满足不可伪造性、不可否认性和可追踪性。     

基于量子遗传聚类的入侵检测方法*

现有基于聚类的入侵检测算法,聚类过程中需要预设聚类数,且算法的性能受初始数据输入顺序的影响,为此提出了一种新的基于量子遗传聚类入侵检测方法。该方法的基本思想是先自动建立初始聚类簇,再用改进量子遗传算法对初始聚类组合优化,最后进行入侵检测。实验结果表明,该方法能够有效地检测出网络中的入侵数据。     

Citrate-stabilized CdSe/CdS quantum dots as fluorescence probe for protein determination

A rapid, ultrasensitive and convenient fluorescence measurement technology based on the enhancement of the fluorescence intensity resulting from the interaction of functionalized CdSe/CdS quantum dots (QDs) with bovine serum albumin (BSA) was proposed. The citrate-stabilized CdSe/CdS (QDs) were synthesized by using Se powder and Na₂S as precursors instead of any pyrophoric organometallic precursors. The modified CdSe/CdS QDs are brighter and more stable against photobleaching in comparison with organic fluorophores. At pH 7.0, the fluorescence signal of CdSe/CdS is enhanced by increasing the concentration of BSA in the range of 0.1–10 μg/mL, and the low detection limit is 0.06 μg/mL. A linear relationship between the enhanced fluorescence peak intensity (ΔF) and BSA concentration (c) is established using equation ΔF=50.7c+16.4 (R=0.996 36). Results of determination for BSA in three synthetic samples are identical with the true values, and the recovery (98.9%–102.4%) and relative standard deviation (RSD, 1.8%–2.5%) are satisfactory.     

1-乙基-3-甲基咪唑四氟硼酸盐离子液体结构性质的模拟计算

离子液体以其独特的性质广受关注,被称为"绿色设计者溶剂",人们对其潜在的应用价值做了大量的研究.实验采用HyperChem软件构建了1-乙基-3-甲基咪唑四氟硼酸盐([EMIM][BF4])离子液体分子结构的3D模型,并用PM3法进行预优化,然后应用Gaussian 03w程序分别在RHF/6.31G(d)和BLYP/6-31G(d)计算水平上进行量子化学计算,并经振动频率和强度分析得到理论红外谱图.结果表明,[EMIM][BF4]离子液体的阴阳离子存在着氢键等弱相互作用.     

量子Klein-Gordon模型色散关系的含时变分法研究

通过采用含时变分原理,在结合Hartree型多粒子试探波函数和Jackiw-Kerman型单粒子波函数的基础上,研究了带对称单阱非谐格点势的量子Klein-Gordon模型的声子色散关系.在满足最小测不准关系的条件下,导出了粒子的期望值所满足的运动方程,并以此得到了声子色散关系.结果表明:与经典模型相比,由于量子涨落的影响,量子模型中的有效格点势的二次方项系数增大,声子元激发的带隙变宽;二次方项系数和带隙随着量子涨落和格点势的四次方项系数的增大而增大.     

2-巯基苯并咪唑缓蚀剂对Q235钢的缓蚀性能研究

采用静态失重法研究了2-巯基苯并咪唑缓蚀剂在盐酸溶液中对Q235钢的缓蚀性能。结果表明,2-巯基苯并咪唑缓蚀剂具有良好的缓蚀性能,缓蚀效率可达94.0%以上;随温度的升高,缓蚀剂的缓蚀效率显著降低。为了进一步研究缓蚀剂的作用机理,运用量子化学方法计算了缓蚀剂的EHOMO、ELUMO、电荷分布、Fukui指数等表征分子活性的参数,结果显示,2-巯基苯并咪唑在水溶剂环境中以质子化形式存在,质子化后的分子具有更好的全局反应活性和局部反应活性,可在金属表面形成多中心的吸附,从而提高了缓蚀效率。