具有自由基对特性分子的密度泛函理论研究

用密度泛函理论在B3LYP／6－311＋＋G＊＊水平下研究了9种具有自由基对特性分子，从结构上看，它们由两个游离自由基耦合形成，耦合后原自由基的键长、键角以及振动频率数值改变不大，但这些分子中不再具有未成对电子以及由此产生的其他性质，新形成的共价键的键长一般较长，易于断裂并导致分子分解，初步研究了苯分子硝化反应的初始过程，当进攻试剂为NO2^ 时，反应生成了C6H6－NO2自由基对，当进攻试剂不为NO2^ 时，反应生成了游离自由基。     

Development and characterization of a magnetic bead-quantum dot nanoparticles based assay capable of Escherichia coli O157:H7 quantification

The development and characterization of a magnetic bead (MB)-quantum dot (QD) nanoparticles based assay capable of quantifying pathogenic bacteria is presented here. The MB-QD assay operates by having a capturing probe DNA selectively linked to the signaling probe DNA via the target genomic DNA (gDNA) during DNA hybridization. The signaling probe DNA is labeled with fluorescent QD₅₆₅ which serves as a reporter. The capturing probe DNA is conjugated simultaneously to a MB and another QD₆₅₅, which serve as a carrier and an internal standard, respectively. Successfully captured target gDNA is separated using a magnetic field and is quantified via a spectrofluorometer. The use of QDs (i.e., QD₅₆₅/QD₆₅₅) as both a fluorescence label and an internal standard increased the sensitivity of the assay. The passivation effect and the molar ratio between QD and DNA were optimized. The MB-QD assay demonstrated a detection limit of 890 zeptomolar (i.e., 10⁻²¹ mol L⁻¹) concentration for the linear single stranded DNA (ssDNA). It also demonstrated a detection limit of 87 gene copies for double stranded DNA (dsDNA) eaeA gene extracted from pure Escherichia coli (E. coli) O157:H7 culture. Its corresponding dynamic range, sensitivity, and selectivity were also presented. Finally, the bacterial gDNA of E. coli O157:H7 was used to highlight the MB-QD assay's ability to detect below the minimum infective dose (i.e., 100 organisms) of E. coli O157:H7 in water environment.     

旋涡与行进表面水波相互作用的实验研究

采用振动板式造波器在二维水槽中生成近似单色的行进表面水波，采用夹板式涡发生器生成稳定上浮的涡对，在Ｆｒｏｕｄｅ数约为０．５的条件下，得到了水下涡对与不同波长和振幅的行进表面水波相互作用时的干扰图象，以实验方法验证了理论分析和数值计算的结果，并为进一步研究旋涡与行进表面水波的相互作用提供了一种实验研究方法     

金属银熔体快冷过程的计算机模拟

利用分子动力学模拟技术研究了由周期性边界条件控制的500个银(Ag)原子构成的金属Ag熔体快速冷凝过程.冷却速率为8×1013K/s.模拟在FS(Finnis-Sinclair)相互作用势的基础上,通过双体分布函数、键对分析技术、键取向序等多种方法,对液银快速冷凝过程的微观结构转变特性作了分析,给出了连续快速冷凝过程中液银原子间依靠相互作用力形成的独特的微观结构图像.并考察了冷却过程中体系能量和元胞体积随温度的变化.模拟结果表明在快速冷凝过程中液Ag没有形成bcc结构的倾向.     

Wakamatsu tilting模的性质

设宋狝rtin代数,对给定的Wakamatsu tilting 模,Wakamatsu tilting cotorsion pair以及相关类的性质.     

Wigner function for the generalized excited pair coherent state

This paper introduces the generalized excited pair coherent state （GEPCS）. Using the entangled state 〈η〉 representation of Wigner operator, it obtains the Wigner function for the GEPCS. In the ρ-γ phase space, the variations of the Wigner function distributions with the parameters q, α, k and l are discussed. The tomogram of the GEPCS is calculated with the help of the Radon transform between the Wigner operator and the projection operator of the entangled state ｜η1, η2, τ1, τ2｜. The entangled states ｜η〉 and ｜η1, η2, τ1, τ2〉 provide two good representative space for studying the Wigner functions and tomograms of various two-mode correlated quantum states.     

单螺杆油气混输泵螺杆-衬套副结构参数的优选

对影响单螺杆油气混输泵螺杆-衬套副的性能和寿命的各种因素(如过流面积、密封腔的压力变化规律、相对滑动速度、螺杆转动惯性力、压缩比等)及其随结构参数的变化规律进行了全面的理论分析。通过对单项指标的分析,结合现有单螺杆油气混输泵的设计和安装必须满足的结构条件,推荐了综合考虑多项指标时结构参数的优选方法,得到了结构参数的优选图解。所得的结果对单螺杆油气混输泵的设计具有一定意义。     

对使用VSEPR模型的一个改进——定量推算AX_nE_m分子或离子的几何构型

目前常使用VSEPR模型定性确定共价型AX_nE_m分子或离子的几何构型.为了推动这一理论的发展,使VSEPR模型更为可靠,作者对该模型作了一些改进——定量推算这类分子或离子的稳定结构,供读者参考.