晶体结构预测的新方法和典型应用

物质的微观结构直接或间接决定了材料的几乎所有物理和化学性质.这也是后续材料设计的重要基础.近年来,随着多种晶体结构预测方法的发展和改进,仅根据化学组分就从理论上确定物质结构的研究已经取得了长足进步.本文概述了当前主流的晶体结构理论预测方法,并对基于自适应遗传算法(AGA)以及利用"结构单元(Motifs)"(XMsearch)的新型结构预测方法做了重点介绍.近年来,基于不同算法的AGA,XMsearch等程序包得到了开发与完善,只需给定化学组分和压力等条件,便能对材料的稳态、亚稳态结构进行预测研究.目前,这些新工具已在高压材料、电池材料、磁性材料、界面材料等凝聚态物质结构研究中得到了广泛应用.     

壳聚糖/聚N-异丙基丙烯酰胺温敏性珠状小球的药物释放研究

以一种天然高分子——壳聚糖和温敏性材料聚N-异丙基丙烯酰胺(PNIPAM)为基材,通过高分子半互穿交联网络技术,制备了一种环保型且具有温度敏感性的珠状小球材料.并以该材料作为药物控制释放载体,在模拟人体胃部pH酸碱环境下,分别在PNIPAM相转变温度以前及以后,研究了该材料对药物的控制释放行为,及其对温度的感应性能.     

表面活性剂在药物制剂中的应用及其与药物分子之间的相互作用

近年来，表面活性剂及其缔合体系在药物载体方面得到了广泛的应用，药物载体中表面活性剂分子与药物分子之间的相互作用更受到人们的关注．本文介绍了表面活性剂应用于药物载体中引起的药物分子的溶解度、稳定性、生物活性、渗透能力等的变化，总结了药物载体中表面活性剂与药物分子之间相互作用，及其所引起的体系物理化学性质（如缔合体系相转变、表面活性剂溶液临界胶束浓度，以及溶液浊点等）的变化．这些性质的变化，对表面活性剂缔合体系作为药物载体具有重要的指导作用．     

氯代芳烃的偶联反应在工业化中间体合成中的应用

近年来,氯代芳烃的偶联反应在天然产物、生物活性物质、医药、杀菌剂等中间体的合成中得到了广泛使用,这为它们的工业化生产提供了可能.简述了氯代芳烃的Suzuki偶联、Heck偶联和Sonogashira偶联反应在工业化中间体合成中的几个应用实例.     

Derivation of haploid embryonic stem cells from mouse embryos

Most animals are diploid, but haploid-only and male-haploid (such as honeybee and ant) species have been described. The diploid genomes of complex organisms limit genetic approaches in biomedical model species such as mice. To overcome this problem, experimental induction of haploidy has been used in fish. Haploid development in zebrafish has been applied for genetic screening. Recently, haploid pluripotent cell lines from medaka fish (Oryzias latipes) have also been established. In contrast, haploidy seems less compatible with development in mammals. Although haploid cells have been observed in egg cylinder stage parthenogenetic mouse embryos, most cells in surviving embryos become diploid. Here we describe haploid mouse embryonic stem cells and show their application in forward genetic screening.     

聚合物乳液砂浆的粘结养护特性及其粘结性能

针对丙烯酸、纯丙和氯丁3种聚合物乳液砂浆在实际工程中粘结应用的可靠性和粘结性差的问题,研究了各种粘结养护制度下的粘结性能和本体抗压抗折强度,同时通过拟工程应用的室外实验来评估粘结可靠性.实验结果表明,聚合物砂浆有各自较适合的粘结养护制度,其种类不同,粘结性能各异,但都可以得到比参照普通砂浆有所提高的粘结强度.丙烯酸砂浆对老混凝土有更优良的粘结性能.     

A site for the potentiation of GABA-mediated responses by benzodiazepines

The benzodiazepines have been well characterised as minor tranquillizers and attempts to explain their unique spectrum of activity have included suggestions that they may interact with a variety of neurotransmitter systems. Recently, a possible interaction with the gamma-aminobutyric acid (GABA) system has received most attention. Benzodiazepines potentiate the actions of both synaptically released and exogenously administered GABA on mammalian neuronal preparations but the site of action within the GABA response mechanism has not been determined. Binding studies suggest that benzodiazepines combine with highly specific sites in the neuronal membrane and that these sites have some indirect association with GABA receptors. To investigate this association further in a functioning GABA system, quantitative studies have been made in vitro on neuronal depolarisations mediated by GABA receptor activation. Evidence has already been presented that bicuculline is most probably a competitive antagonist at the GABA receptor while picrotoxin acts as an antagonist at a separate site. Here flurazepam is shown to attenuate preferentially the action of picrotoxin rather than bicuculline and a model is suggested for the site of action of these drugs within the GABA response mechanism.     

Diffusion of point defects in two-dimensional colloidal crystals

Uniform colloidal microspheres dispersed in a solvent will, under appropriate conditions, self-assemble into ordered crystalline structures. Using these colloidal crystals as a model system, a great variety of problems of interest to materials science, physical chemistry, and condensed-matter physics have been investigated during the past two decades. Recently, it has been demonstrated that point defects can be created in two-dimensional colloidal crystals by manipulating individual particles with optical tweezers. Direct imaging of these defects verified that their stable configurations have lower symmetry than the underlying triangular lattice, as predicted by numerical simulations for a number of two-dimensional systems. It was also observed that point defects can dissociate into pairs of well-separated dislocations, a topological excitation especially important in two dimensions. Here we use a similar experimental system to study the dynamics of mono- and di-vacancies in two-dimensional colloidal crystals. We see evidence that the excitation of point defects into dislocation pairs enhances the diffusion of di-vacancies. Moreover, the hopping of the defects does not follow a pure random walk, but exhibits surprising memory effects. We expect the results presented in this work to be relevant for explaining the dynamics of other two-dimensional systems.     

Parity-time synthetic photonic lattices

The development of new artificial structures and materials is today one of the major research challenges in optics. In most studies so far, the design of such structures has been based on the judicious manipulation of their refractive index properties. Recently, the prospect of simultaneously using gain and loss was suggested as a new way of achieving optical behaviour that is at present unattainable with standard arrangements. What facilitated these quests is the recently developed notion of 'parity-time symmetry' in optical systems, which allows a controlled interplay between gain and loss. Here we report the experimental observation of light transport in large-scale temporal lattices that are parity-time symmetric. In addition, we demonstrate that periodic structures respecting this symmetry can act as unidirectional invisible media when operated near their exceptional points. Our experimental results represent a step in the application of concepts from parity-time symmetry to a new generation of multifunctional optical devices and networks.     

基于生物柴油的二聚化及其聚酰胺树脂的合成

以乌桕梓油生物柴油为对象,研究了不饱和脂肪酸甲酯二聚体的制备及聚酰胺树脂的合成。结果表明,二聚体合成最优工艺条件为:催化剂膨润土加入量12%(质量分数),催化助剂LiCl 0.8%(质量分数),反应温度220℃,反应时间6 h。在此条件下,二聚体收率为75.2%。以上述所得二聚体进一步制备聚酰胺树脂,并将其应用于环氧树脂固化体系中,对聚酰胺树脂固化物产品进行DSC、耐热性和力学性能测试。结果表明,当聚酰胺与环氧树脂固化体系质量比为0.6∶1时,固化反应最完全,固化物产品的耐热性能最高,抗冲击、弯曲及剪切性能最强,其性能与市售同类产品相当。     

Evidence for fixed charge in the nexus

The nexus or gap junction has been characterized as a low-resistance junction as well as a highly permeable junctional membrane to many molecules. The transfer of electrical current from one cell interior to another, the aqueous solubility of dyes used to trace cell to cell communication and the fact that these molecules move across the nexus more rapidly than the plasma membrane have led to the hypothesis of an aqueous channel in the junction. Both Ca2+ (ref.11) and H+ (ref. 12) are thought to alter nexal membrane conductance, and a voltage-sensitive gate has been demonstrated within the junction. Recently, Flagg-Newton et al. have concluded that mammalian junctions may contain fixed charge or be of smaller diameter than arthropod junctions. Here we have investigated these alternatives by examining the permeability of nexuses of septa of the median giant axon of Lumbricus terrestris with various derivatives of fluorescein. Both carboxyfluorescein and aminofluorescein were found to have depressed permeabilities relative to their predicted permeabilities based on molecular size and weight (MW). Flourescein diffusion was significantly suppressed in axons pre-injected with aminofluorescein but carboxyfluorescein had no such effect (Table 1). These data suggest the existence of fixed anionic charge within the nexal channel which may have affinity for amino groups.     

Does Paramecium primaurelia use a different genetic code in its macronucleus?

It has long been known that messenger RNAs (mRNAs) of ciliates and in particular of Paramecium are not translated well in heterologous in vitro translation systems. Recently, we have demonstrated for Paramecium primaurelia that this phenomenon results from the presence of well-defined blocking sites in the coding sequences of almost all mRNAs, and that these sites are an intrinsic feature of the primary as opposed to the secondary structure of the mRNAs. Here we show that both the gene and the mRNA for the G surface antigen of P. primaurelia contain numerous TAA and TAG codons scattered throughout their coding sequences. We propose that these codons do not represent termination codons in P. primaurelia but instead code for glutamic acid or glutamine and that the in vitro translation of Paramecium mRNAs is blocked by their presence.     

Cultivation of the liver forms of Plasmodium vivax in human hepatocytes

The blood schizogonic cycle of human malaria parasites has thus far been the most exhaustively studied phase of parasite development. However, before entering red blood cells (RBCs), the parasite undergoes its first multiplication not in blood, but in hepatic cells. These hepatic stages were the last to be discovered and only a few studies have been performed in humans and other primates. Despite recent advances, in vivo studies have limitations and other approaches such as cultures of these liver forms may be necessary to investigate their chemosensitivity and their biochemical or immunological properties. Recently, sporozoites of species of rodent malaria have been made to infect cultured cell lines or primary hepatocyte cultures. We report here that the complete cycle of the human malaria parasite Plasmodium vivax can be obtained in primary cultures of human hepatocytes up to release of merozoites able to penetrate RBCs.     

Application of Dynamic Voltage Restorer in Fault Ride-Through of Grid-Connected Photovoltaic Storage System

Problems in power quality such as temporary drops in grid voltage and flickers have been caught attention with the increasing capacity of the new energy grid-connected systems, such as photovoltaic(PV) and photovoltaic storage. To solve these problems, a dynamic voltage restorer(DVR) for fault ride-through of photovoltaic energy storage systems is presented. We select the appropriate DVR topology and compensation strategy for PV energy storage systems which are used as energy supply equipment for DVR. It proves to be energy-saving and solves the instability of photovoltaic output effectively. The intelligent algorithm that optimized the controller parameter of dynamic voltage restorer is used and the effectiveness of the controller strategy proposed has been assessed by time-domain simulations in the MATLAB/Simulink platform.     

经编双轴向织物用作涂层基布的性能优势

分别对经编双轴向织物和机织物增强材料的涂层产品进行拉伸和撕裂试验，研究了经编双轴向织物用作涂层基布时的一些性能优势：优异的拉伸性能和抗撕裂性能；较高的纱线强力利用率等等。     

基于中央缓存的ATM多址传输仿真模型

提出一种称为具有输出缓冲和屏蔽优先级的单写单读方案，实现多址传输并解决多址传输与单址传输的冲突，降低信元丢失率和信元延时，给出了该方案的仿真建模方法。     

复合材料粘接结构弱粘接试件的制备方法

针对复合材料粘接结构强度弱化检测方法研究中的弱粘接试件制备问题,通过改变胶层的固化温度来制备试件。首先制备了铝—铝粘接试件,剪切强度拉伸实验表明:其剪切强度随固化温度的降低而减小。在相同胶粘剂、固化温度条件下,制作了复合材料—橡胶粘接试件,剥离强度拉伸实验表明:其剥离强度随固化温度的降低而降低。研究表明,铝—铝粘接试件的剪切强度随温度变化规律可作为复合材料粘接试件制备工艺的参考指导,通过改变固化温度可以实现对复合材料粘接结构弱粘接试件的制备。     

Observation of random-phase lattice solitons

The coherence of waves in periodic systems (lattices) is crucial to their dynamics, as interference effects, such as Bragg reflections, largely determine their propagation. Whereas linear systems allow superposition, nonlinearity introduces a non-trivial interplay between localization effects, coupling between lattice sites, and incoherence. Until recently, all research on solitary waves (solitons) in nonlinear lattices has involved only coherent waves. In such cases, linear dispersion or diffraction of wave packets can be balanced by nonlinear effects, resulting in coherent lattice (or 'discrete') solitons; these have been studied in many branches of science. However, in most natural systems, waves with only partial coherence are more common, because fluctuations (thermal, quantum or some other) can reduce the correlation length to a distance comparable to the lattice spacing. Such systems should support random-phase lattice solitons displaying distinct features. Here we report the experimental observation of random-phase lattice solitons, demonstrating their self-trapping and local periodicity in real space, in addition to their multi-peaked power spectrum in momentum space. We discuss the relevance of such solitons to other nonlinear periodic systems in which fluctuating waves propagate, such as atomic systems, plasmas and molecular chains.     

Topologically protected quantum bits using Josephson junction arrays

All physical implementations of quantum bits (or qubits, the logical elements in a putative quantum computer) must overcome conflicting requirements: the qubits should be manipulable through external signals, while remaining isolated from their environment. Proposals based on quantum optics emphasize optimal isolation, while those following the solid-state route exploit the variability and scalability of nanoscale fabrication techniques. Recently, various designs using superconducting structures have been successfully tested for quantum coherent operation, however, the ultimate goal of reaching coherent evolution over thousands of elementary operations remains a formidable task. Protecting qubits from decoherence by exploiting topological stability is a qualitatively new proposal that holds promise for long decoherence times, but its physical implementation has remained unclear. Here we show how strongly correlated systems developing an isolated twofold degenerate quantum dimer liquid ground state can be used in the construction of topologically stable qubits; we discuss their implementation using Josephson junction arrays. Although the complexity of their architecture challenges the technology base available today, such topological qubits greatly benefit from their built-in fault-tolerance.     

水资源系统模拟中的自优化问题

水资源系统由于自身复杂性，数学规划方法难以推广，而模拟方法在许多领域得到成功应用。根据近年来人们期望模拟模型具有自优化功能的思路，提出一种模拟自优化的新方法，即根据控制论的反馈原理和方法，在模拟中引入反馈系统，通过对它的调整实现模拟模型自优化。实际应用表明反馈自优化方法大大扩展了模拟方法的功能，能够推广应用于水资源系统的其他领域。