方阱链流体在固液界面分布的密度泛函理论研究

应用Yethiraj的加权密度近似泛函理论研究平板狭缝中方阱链流体的密度分布，系统的Helm holtz自由能泛函分为理想气体的贡献利剩余贡献两部分，其中剩余贡献部分分别采用刘洪 来等人建立的基于空穴相关函数的方阱链流体状态方程和Gil-Villegas等人提出的统计缔合 流体理论状态方程(SAFT-VR)结合简单加权密度近似计算.考察了不同链长、温度、系统密度 和壁面吸引强度下平板狭缝中方阱链流体的密度分布，并与Monte Carlo(MC)模拟结果进行 了比较.结果表明采用不同的状态方程对密度分布的计算有明显的影响，对于受限于硬壁狭 缝中的方阱链流体，温度和密度比较高时，两种状态方程计算的结果均与MC模拟符合得比较 好，在低温和低密度下效果变差，SAFT-VR方程的计算结果更接近于MC模拟结果.对于受限于 方阱壁狭缝中的方阱链流体，由于系统密度分布的非均匀性加强，采用两种状态方程计算的 结果均与MC模拟结果有一定偏差，寻找更合适的权重函数是进一步改进的关键. 关键词： 密度泛函理论 非均匀流体 密度分布 固液界面 方阱链     

独立渐进随机环境中随机行走

讨论了一类独立但不一定同分布随机环境中随机行走的常返性和非常返性，进而研究了常返性中的正常返，以及在它们基础上逃逸速度的极限性质，从而推广了Solmn的理论框架。     

Rigorous Proof of Luttinger Liquid Behavior in the 1d Hubbard Model

We give the first rigorous (non perturbative) proof of Luttinger liquid behavior in the one dimensional Hubbard model, for small repulsive interaction and values of the density different from half filling. The analysis is based on the combination of multiscale analysis with Ward identities based on a hidden and approximate local chiral gauge invariance. No use is done of exact solutions or special integrability properties of the Hubbard model, and the results can be in fact easily generalized to include non local interactions, magnetic fields or interaction with external potentials     

Markov chain model of mixed surfactant systems

A new model of mixed surfactant systems have been developed in the work presented. It includes two parameters only connected directly with the Gibbs free energy of the surfactant aggregation. They can be determined using both the aggregation equilibrium constant values or the phase composition data. It has been shown also the relation between these new parameters and the same of the regular solution approximation and the alternative models. The possibility to describe the available experimental information about the micelle composition as a function of the singly dispersed surfactant mixture composition better than by the other models has been shown also.     

Chain folding in single crystals of tetrafluoroethylene copolymers

Molecular-mechanics calculations are performed on model folds proposed in the literature for single crystals of polytetrafluoroethylene crystallized in the phase stable below 19°C, in order to evaluate how they are modified when a fluorine atom is substituted by a bulky group, as occurs in fluorinated copolymers of tetrafluoroethylene. Only intramolecular effects are taken into account (isolated-chain model). An exhaustive analysis has been carried out of tetrafluoroethylene-hexafluoropropylene copolymer. Moreover, the lower energy folds found for such a copolymer have been examined for copolymers with chlorotrifluoroethylene and perfluoroalkylvinylethers, as comonomers. Our calculations show that all the considered comonomers can be arranged in the model folds proposed for the homopolymer, according to the imposed geometric constraints.     

Living radical polymerization of vinyl chloride initiated with iodoform and catalyzed by nascent Cu0/tris(2‐aminoethyl)amine or polyethyleneimine in water at 25 °C proceeds by a new competing pathways mechanism

The first example of living radical polymerization of vinyl chloride carried out in water at 25 °C is reported. This polymerization was initiated by iodoform and catalyzed by nascent Cu⁰ produced by the disproportionation of Cu^I in the presence of strongly Cu^II binding ligands such as tris(2‐aminoethyl)amine or polyethyleneimine. The resulting poly(vinyl chloride) was free of structural defects, had controlled molecular weight and narrow molecular weight distribution, contained two ～CHClI active chain ends, and had a higher syndiotacticity (62%) than the one obtained by conventional free‐radical polymerization at the same temperature (56%). This novel polymerization proceeds, most probably, by a combination of competitive pathways that involves activation by single electron transfer mediated by nascent Cu⁰ and degenerative chain transfer. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3283–3299, 2003     

空间群O_h~7O~4T~2母分系数的计算

在群链G G_1 G_2中,把两个子群的IR(不可约表示)基相乘,然后把乘积基耦合成IR基,耦合系数我们称之为母分系数。本文把陈金全创立的本征函数法用于计算空间群的群链O_h~7 O~4 T~2的母分系数,计算的结果显示母分系数是满足正交关系,同时也说明此方法是适用的。     

The reversible addition‐fragmentation chain transfer process and the strength and limitations of modeling: Comment on “the magnitude of the fragmentation rate coefficient”

There is appreciable uncertainty concerning the magnitude of the fragmentation rate coefficient of the intermediate radical in reversible addition‐fragmentation chain transfer (RAFT) polymerizations. A large proportion of the experimental and theoretical evidence suggests that it is a stable species with a lifetime longer than 0.0001 s. This is particularly the case when the intermediate macro‐RAFT radical is stabilized by a phenyl group attached to the radical center or has a poor leaving group. Although the occurrence to some extent of irreversible termination reactions cannot be excluded, we argue that such reactions are more likely to be a result of slow fragmentation of the intermediate macro‐RAFT radical. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2828–2832, 2003     

多重休假Mx/G/1排队系统的输出过程

本文首次研究服务员具有多重休假规则的成批到达Mx/G/1排队系统的输出过程.应用更新过程理论、拉普拉斯-司梯阶变换和本文提出的直接概率分解分析法,讨论了从任意初始状态出发,系统在(0,t]时间内输出顾客的平均数,以及其渐近展开,得到一些重要结果.     

双杂质一维原子链中的晶格振动

对于含有两个杂质的一维单原子链的振动方程求解,得到晶格振动频率的解.分析了振动频率和杂质质量以及两杂质间距离的关系.