熔融LiCl及其急冷非晶键取向序的分子动力学模拟研究

本文进一步讨论了我们新近提出的等近邻数键球谐函数方法,并通过分子动力学模拟研究了熔融LiCl及其急冷过程。对计算机模拟各时间步产生的瞬态构型进行平均,计算了不同温度下键序Q_l谱.将模拟Q_l谱与线性组合模型Q_l谱比较,观察到模拟Q_l谱与含90％局部正四面体结构的组合模型十分相似,表明熔融Licl及其急冷非晶中局部键取向序明显倾向于正四面体序。急冷过程中不同温度下局部键取向序可用同一线性组合模型描述,但模型方差随模拟温度明显变化。方差随温度而降低,且在发生玻璃态转变时有一显著下降。不同温度下的键角分布也作了计算,观察到键角分布在109°(正四面体局部结构键角)附近且分布峰随温度升高而展宽,与键序Q_l得到的结论一致。     

β-环糊精固定相在色谱中的应用及发展趋势

β-环糊精(β-CD)对客体分子具有良好的手性识别性，广泛应用作色谱固定相等。本文按键载技术、包裹技术等分类介绍了β-CD类固定相近年来在色谱中的应用及发展趋势，并阐述了对手性识别机理的认识。     

Scheme for Robust Long-Distance Continuous Variable Quantum Key Distribution

It is shown that the configuration of phase coding for quantum key distribution with single photon can also be used for continuous variable quantum key distribution. Therefore the robust long-distance high-speed quantum key distribution can be achieved with current technology.     

单圈图的最大特征值序

主要讨论了单圈图按其最大特征值进行排序的问题，确定了该序的前六个图。     

强色指数的一个新的上界

给出了图的强色指数的一个新的上界，并指出几类恰好达到该上界的图，从而改进了Erodoes和Nesetri的强色指数猜想，在某种意义上证明了这个猜想。     

关于可达矩阵的求法探讨

在《离散数学》、《图论》课程中 ,用矩阵表示图时 ,涉及到一类重要的矩阵——可达矩阵 ,它是判别图中任意两点是否有通路的重要手段 ,也是求强分图的重要方法 ,但是可达矩阵的求法比较复杂 .本文针对这一问题 ,对可达矩阵的求法进行了改进 ,提出了一种简单可行的算法 .     

Quantum Key Distribution Using Four-Qubit W State

A new theoretical quantum key distribution scheme based on entanglement swapping is proposed, where four-qubit symmetric W state functions as quantum channel. It is shown that two legitimate users can secretly share a series of key bits by using Bell-state measurements and classical communication.     

键座渗流与稀磁体系的相变

本文首先将键渗流和座渗流中的普适关系加以推广,建立了键座渗流的相界关系;接着研究了稀磁体系的相变问题,应用Potts模型,推出稀磁体系的铁磁-顺磁和反铁磁-顺磁相交的相界关系。与已往文献中处理这类问题所采用的级数法、有限集团近似、数值模拟和重整化群等方法相比,本文所给出的解析式具有使用方便、简单、物理概念清晰,且较为精确等优点.     

Halogen Bonding： An AIM Analysis of the Weak Interactions

A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.