高浓度多链体系链动力学的Monte Carlo模拟——键长涨落模型和空穴扩散算法

本文在Larson的“键长涨落模型”的基础上提出了模拟高浓度多链体系的新算法。本算法具有如下特征:(1)除通常的微松弛模式外,还直接引入了链的Reptation运动;(2)提出了空穴扩散算法使体系随时间演化。由于本算法的这些新特征,克服了前人的算法不能运用于两维体系以及高浓度多链体系的缺点,同时也大大缩短了计算耗时。应用本文的算法,在44×44的元胞中模拟了链长为21,浓度为0.9545的体系的动力学行为。所得结果与Rouse理论的预言相符合。     

乙烷对冲扩散火焰中PAHs的生成

本文使用详细的化学反应机理模拟了C2H6／O2／N2／AR层流对冲扩散火焰中多环芳烃的生成动力学过程。反应机理包括96种组分的502个基元反应。通过数值计算分析了层流对冲火焰的结构和主要反应物、中间物质和反应产物的浓度变化,并与相关文献的实验结果进行了比较。结果表明,数值模拟在燃烧过程和PAH生成规律上与实验结果是一致的,但在某些组分的定量预报上存在一定的差别。     

Entangling Two Multi-atomic Clusters Through a Cavity Field

Two atomic clusters, which have NA and Ns two-level atoms, respectively, are placed in a cavity but separated spatially. There is no direct interaction between the atoms. All the atoms interact with a single-mode of the cavity field. Quantum entanglement between the two atomic clusters is investigated for various initial states of the two atomic clusters and the field. When the cavity field is initially in a Fock state, we find that the time evolution of entanglement quasi-periodically oscillates regardless of the initial states of atoms. The oscillation period increases as the initial photon number increases. When all the atoms in both of the atomic clusters are initially in the excited state, we show that there is no entanglement between the atomic clusters with NA = NB = 1 regardless the initial state of the cavity field. However, when either NA or NB is larger than one, we find that the entanglement always exists even for a strong thermal field. In cases with different initial states of the atomic clusters, we notice that the entanglement becomes stronger as number of the atoms increases. When all the atoms in both of the clusters in the ground state, we also find that the entanglement can be enhanced even by a thermal field. We also notice that a single qubit can be entangled with multi-atoms which are initially in the ground state by the cavity field initially being in vacuum, thermal, coherent, and squeezed states.     

一类多线性积分算子的端点有界性

本文对一类相关于非卷积型算子的多线性算子,证明了其在端点情形上的有界性,该算子包括Littlewood-Paley算子和Marcinkiewicz算子．     

2,3-二羟基萘钼多酸有机衍生物的合成及1H NMR和IR谱学研究

本文对二种新合成的2，3－二羟基萘二钼和四钼多酸有机衍生物[n-Bu)4N]2[Mo2O5(OC10H6O)2](Ⅰ）和[n-Bu)4N]2[Mo4O10(OC10H6O)2(OCH3)2](Ⅱ)进行了红外光谱与核磁共振波谱研究，发现[Mo2O5]^2 中钼氧多桥键的红外振动频率较[Mo4O10(OCH3)2]^2 中钼氧多桥键的红外振动频率红移，而在配合物Ⅱ中2，3－二羟基中芳环的^1H化学位移较配合物Ⅰ中向低场移动。同时还发现含二钼配位中心[Mo2O5]^2 的[Mo2O5(OC10H6O)2]^2-与含四钼配位中心[Mo4O10(OCH3)2]^2 的[Mo4O10(OC10H6O)2(OCH3)2]^2-生成条件的差异仅仅只在反应体系的pH值的微小变化，说明钼多酸有机衍生物阴离子是对体系酸碱度极为敏感的物质。     

多目标分数变分问题的对偶性

本文利用参数逼近在函数广义（F，ρ）－凸的条件下，建立了一类多目标式变分问题关于有效解的对偶理论。     

Effects of Processing Parameters on Microstructure and Properties of Nanoscale ZrC/ZrB2 Multilayered Coatings

ZrC/ZrB2 multilayered coatings with bilayer periods of 3.5-40nm are synthesized by rf magnetron sputtering. Analyses of x-ray diffraction, scanning electron microscopy and nanoindentation indicate that multilayered coatings possess much higher hardness and greater fracture resistance than monolithic ZrC and ZrB2 coatings. A maximum hardness （41.TCPa） and a critical fracture load （73.7mN） are observed in the multilayer with A = 32 nm deposited at the substrate bias -40 V. Higher residual stress built in the ZrC layer can be released by periodic insertion of ZrB2 into the ZrC layer. A clear multilayered structure with mixed ZrB2（001）, ZrB2 （002） and ZrC （111） orientations should be responsible for the enhanced mechanical properties.     

Pregelation Behaviour of Coagulation Processes with the Constant-Reaction-Number Kernel

We propose an irreversible binary coagulation model with a constant-reaction-number kernel, in which, among all the possible binary coagulation reactions, only p reactions are permitted to take place at every time. By means of the generalized rate equation we investigate the kinetic behaviour of the system with the reaction rate kernel K（i;j） = （ij）^w （0 ≤w〈1/2）, at which an i-mer and a j-mer coagulate together to form a large one. It is found that for such a system there always exists a gelation transition at a finte time to, which is in contrast to the ordinary binary coagulation with the same rate kernel. Moreover, the pre-gelation behaviour of the cluster size distribution near the gelation point falls in a scaling regime and the typical cluster size grows as （to - t）-1/（1-2w）. On the other hand, our model can also provide some predictions for the evolution of the cluster distribution in multicomponent complex networks.