介观物理系统的量子场论模型一维持续电流的Luttinger模型

本文以研究生进入选题前水平介绍介观物理系统中的一种重要的量子场论模型和方法。讨论一维介观电子系统的Luttinger模型和非费米液体的特征和基本物理。我们简单介绍重整化群概念和玻色化技术和用于一维Luttinger模型。     

一维介观环中持续电流的电子-声子相互作用非经典效应

基于声子相干态功效和计及声子压缩态非经典效应,研究了电子-磁振子和电子-声子相互作用对一维介观环持续电流的影响. 与自由环比较,由于电子-磁振子相互作用,持续电流的振幅呈现指数减小. 对于正常态电子,电子-声子相互作用导致持续电流以Debye-Waller(D-W)因子衰减.但是计入跳步电子-单声子相干态关联效应导致系统本征态能量大幅度下降,从而持续电流I_n有大幅度增加.另一方面计入双声子相干态行为,由于声子压缩态效应压缩电子-相干(态)声子弹性散射行为,导致电子绕环运 关键词： 持续电流 电子-声子相互作用 声子相干态 声子压缩态效应     

保留时间两点校正反相高效液相色谱法测定持久性有机污染物的正辛醇-水分配系数

采用改进的反相高效液相色谱法(RP-HPLC)测定了持久性有机污染物(POPs)包括多环芳烃(PAHs)、多氯二苯并二恶英(PCDDs)、多氯二苯并呋喃(PCDFs)和十溴二苯乙烷(DBDPE)等的正辛醇-水分配系数(logKow)。采用保留时间双点校正法(DP-RTC)校正因色谱柱老化等引起的保留时间漂移。以37种有可靠logKow实验值的苯系物、PAHs、PCDD/Fs类似物为模型化合物,建立了logKow和外推至纯水相的保留因子logkw的定量结构-色谱保留关系(QSRR)模型,回归方程为logKow=(1.18±0.02)logkw+(0.36±0.11),其相关系数(R2)为0.985,交叉验证相关系数(R2cv)为0.983,标准偏差(SD)为0.16。进而,用4个已有可靠logKow实验值的验证化合物(联苯、芴、PCDD 1和PCDF 114)对模型进行了外部验证,表明RP-HPLC测得的logKow值与摇瓶法/慢搅法结果有很好的一致性,尤其是对疏水性强的化合物。采用该模型测定了29种特别受关注的POPs的logKow值,这些化合物的logKow实验值均未见报道。所建立的DP-RTC-HPLC是测定强疏水性POPs的logKow值的一种值得推荐的方法。     

Currents in a Quantum Nanoring Controlled by Non-Classical Electromagnetic Field

Quantum ring accommodating interacting spin-less fermions threaded by magnetic flux with a non-classical component added to a static, inducing persistent current, is considered. It is investigated how current flowing in the ring becomes affected by a state of non-classical flux and how Coulomb interaction between fermions influences entanglement of quantum ring and the driving field. In particular it is shown that in an absence of decoherence and under certain conditions fermion–fermion interaction is necessary for a ring–field entanglement to occur.     

Computational chemistry in drug lead discovery and design

The main contributions of our group during the last 15 years developing and using biomolecular simulation tools in drug lead discovery and design, in close collaboration with experimental researchers, are presented. Special emphasis has been given to methodological improvements in the following areas: (1) target homology modeling incorporating knowledge about known ligands to accurately characterize the binding site; (2) designing alternative strategies to account for protein flexibility in high-throughput docking; (3) development of stochastic- and normal-mode-based methods to de novo design structurally diverse protein conformers; (4) development and validation of quantum mechanical semi-empirical linear-scaling calculations to correctly estimate ligand binding free energy. Several successful cases of computer-aided drug discovery are also presented, especially our recent work on viral targets.     

我国典型电子垃圾拆解地持久性有毒化学污染物污染现状

电子垃圾拆解所引起的环境问题已经受到广泛关注,根据联合国环境规划署统计,全球约70%的电子垃圾通过各种途径进入我国,而我国自身也产生大量的电子垃圾。我国电子垃圾拆解活动采用的工艺较为原始,位于广东的贵屿和浙江的台州是我国最大的两个电子垃圾拆解地,拆解过程中电子垃圾本身含有和不当处置所产生的大量持久性有毒化学污染物(如重金属、二 NFDA1 英类、溴代阻燃剂等)释放到环境中,对拆解地生态系统及居民健康造成严重的威胁。本文重点针对我国电子垃圾拆解所造成的持久性有毒污染物(PTS)污染现状、管理措施和法规、拆解区居民所面临的持久性有毒污染物暴露健康风险及其相关研究最新进展进行了分析和概括,并对电子垃圾拆解区域持久性有毒污染物及新型环境污染物研究和发展方向作了展望。     

Factors affecting the dimerization of persistent nitrogen‐centered 1‐phenyl urazole radicals to tetrazanes

1‐Phenyl urazole radicals are persistent air‐stable nitrogen‐centered radicals that engage in an equilibrium with the corresponding N―N tetrazane dimers in solution. While the equilibrium typically weakly favors the dimer form, for some 1‐phenyl urazole radicals bearing substituents at the ortho position of the benzene ring, the equilibrium instead strongly favors the dimer form. With the recent surge of interest in the properties and potential applications of heterocyclic radicals, the factors that affect this equilibrium are important to determine. We examined the effect of the extent of ortho substitution (none, 1, or 2 substituents) on the equilibrium by experimentally using variable temperature ¹H nuclear magnetic resonance and UV‐visible spectroscopy in addition to supporting computational investigations at the (U)B3LYP/6‐311G(d,p) level of theory. We confirmed that the equilibrium generally favored the dimer in all cases. However, the equilibrium was more favorable towards dimer formation for urazole radicals substituted with 1 and 2 ortho substituents on the aromatic ring. The activation enthalpies for dissociation of singly substituted dimers were greater than that for dimers without ortho substituents, but lower than that for doubly substituted dimers. The greater preference for dimer formation for the ortho‐substituted urazole radicals is attributed to a greater enthalpic advantage for N―N bond formation. This advantage may be traced to a higher concentration of spin density on the urazole unit of the radicals and a lesser deformation energy required for N―N bond formation.     

Generation of minimally persistent circle formation for a multi-agent system

In this paper, two methods of generating minimally persistent circle formation are presented. The proposed methods adopt a leader-follower strategy and all followers are firstly motivated to move into the leader＇s interaction range. Based on the information about relative angle and relative distance, two numbering schemes are proposed to generate minimally persistent circle formation. Distributed control laws are also designed to maintain the desired relative distance between agents. The distinctive features of the proposed methods are as follows. First, only 2n - 3 unilateral communication links for n agents are needed during the circle formation process and thus the communication complexity can be reduced. In addition, the formation topology is kept fixed for the whole motion and achieves a self-stability property. Finally, each follower keeps a regualr interval with its neighbors and the formation converges to a uniform circle formation. Simulation results are also provided to demonstrate the effectiveness of the proposed methods.     

Analogue Between Dynamic Hamiltonian-Operators of a Mesoscopic Ring Carrying Persistent Current and a Josephson Junction

By making the analogy between the operator Hamiltonians of a mesoscopic ring carrying the persistent current and a Josephson junction we have introduced a phase operator and entangled state representation to establish a theoretical formalism for the ring system.