Influence of PtMo Structure and Composition on the Adsorption Energies, Adsorption Site and Vibrational Frequency of Carbon Monoxide

Density functional theory periodic slab calculations were carried out for CO adsorption on a series of Mo modified Pt(111) surfaces to provide an insight into the interaction between CO and doped metal surface, an important issue in CO oxidation as well as in promotion and poisoning effects of catalysis. The modification of adsorption properties with respect to those of adsorption on the pure Mo(110) and Pt(111) is described in terms of changes in the adsorption energies, adsorption sites and vibrational properties occurring upon alloying. We believe that the present DFT calculations can provide important information into optimal alloy composition for CO-tolerance, which is not easily obtained by experimental methods.     

Quantum dynamics of a system of coupled nonlinear oscillators: Spectral and information entropy‐based analysis

The quantum dynamics of the evolution of a system of a few coupled nonlinear oscillators is studied. The spectral entropy and the quantal information entropy, as well as their correlation functions, are computed and used to identify distinctive phases of the evolution. The two entropy functions lead to similar conclusions. It appears that adiabatic switching of the nonlinear interaction does not affect the nature of the short time dynamics but affects the dynamics over intermediate time scales. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

含偶氮生色团的“倒浮萍”聚合物LB膜及其可逆光信息存储特性

含偶氮苯功能基团的聚合物在光电子器件研制中具有诱人的应用前景．Wendorff[1]利用偶氮液晶聚合物首次实现可逆的光学信息存储后，利用偶氮苯分子的激光诱导二向色性和双折射效应实现可逆光学信息存储引起人们极大的兴趣．与传统的利用偶氮苯的顺反异构体实现信息存储的方式相比，这种信息存储方式由于偶氯苯分子始终处于热力学稳定的反式构象，因而具有突出的长期稳定性，具有更广阔的应用前景[1,2]．本工作设计合成了以含有给受体的偶氮苯分子为接枝侧链的两亲性聚合物，并研究了其成膜特性与可逆光信息存储特性．1实验部分两亲性聚合物…     

细菌视紫红质/聚合物功能复合膜的特性和应用

细菌视紫红质(Bacteriorhodopsin)是嗜盐菌上的一种膜蛋白，也是一个光驱质子泵，有灵敏的光学响应。将其包埋于聚合物中可显著改善其成膜性。含细菌视紫红质的聚合物功能复合膜同样具有光学活性，其光色性能和光电性能有望应用于光学信息处理和信息存储等诸多方面，具有广阔的研究开发前景。     

Information-theoretic stability and evolution criteria in irreversible thermodynamics

Generalized information gains are used to derive stability conditions, for steady states, periodic orbits and invariant sets, and general evolution criteria, both global and local with respect to the time variable, in irreversible thermodynamics. Meixner's passivity condition and the Glansdorff-Prigogine stability and evolution criteria are found to be special cases thereof. The information gain quantities include Kullback's three kinds of divergences, the first two of which are dual to each other and yield criteria which are symmetric in the average densities of the system's extensive variables and the conjugate parameters, but which are nonsymmetric in the irreversible fluxes and forces, while the third one does not involve the entropy function of the system. Furthermore, Renyi's information gain of order and Csiszar'sf-divergence are treated. The latter is used to construct a most general information gain quantity as a Liapunov function and evolution criterion, which, however, for local stability and evolution conditions is still equivalent to the use of the second-order variation of the entropy.Supported by the Deutsche Forschungsgemeinschaft.     

Perspectives in Supramolecular Chemistry—From Molecular Recognition towards Molecular Information Processing and Self-Organization

The selective binding of a substrate by a molecular receptor to form a supramolecular species involves molecular recognition which rests on the molecular information stored in the interacting species. The functions of supermolecules cover recognition, as well as catalysis and transport. In combination with polymolecular organization, they open ways towards molecular and supramolecular devices for information processing and signal generation. The development of such devices requires the design of molecular components performing a given function (e.g., photoactive, electroactive, ionoactive, thermoactive, or chemoactive) and suitable for assembly into an organized array. Light-conversion devices and charge-separation centers have been realized with photoactive cryptates formed by receptors containing photosensitive groups. Eleclroactive and ionoactive devices are required for carrying information via electronic and ionic signals. Redox-active polyolefinic chains, like the “caroviologens”, represent molecular wires for electron transfer through membranes. Push-pull polyolefins possess marked nonlinear optical properties. Tubular mesophases, formed by organized stacking of suitable macro-cyclic components, as well as “chundle”-type structures, based on bundles of chains grafted onto a macrocyclic support, represent approaches to ion channels. Lipophilic macrocyclic units form Langmuir-Blodgett films that may display molecular recognition at the air-water interface. Supramolecular chemistry has relied on more or less preorganized molecular receptors for effecting molecular recognition, catalysis, and transport processes. A step beyond preorganization consists in the design of systems undergoing self-organization, that is, systems capable of spontaneously generating a well-defined supramolecular architecture by self-assembling from their components under a given set of conditions. Several approaches to self-assembling systems have been pursued: the formation of helical metal complexes, the double-stranded helicates, which result from the spontaneous organization of two linear polybipyridine ligands into a double helix by binding of specific metal ions; the generation of mesophases and liquid crystalline polymers of supramolecular nature from complementary components, amounting to macroscopic expression of molecular recognition; the molecular-recognition-directed formation of ordered solid-state structures. Endowing photo-, electro-, and ionoactive components with recognition elements opens perspectives towards the design of programmed molecular and supramolecular systems capable of self-assembly into organized and functional supramolecular devices. Such systems may be able to perform highly selective operations of recognition, reaction, transfer, and structure generation for signal and information processing at the molecular and supramolecular levels.     

Supercritical fluid chromatography and some of its applications: A review

The general topic of supercritical fluid chromatography (SFC) is introduced, and historical aspects of its development are discussed. The physical properties of supercritical fluids, gases and liquids are tabulated. SFC is compared and contrasted with the classical forms of chromatography - gas chromatography (GC) and high performance liquid chromatography (HPLC). The selectivity of SFC, GC, and HPLC are discussed and compared. Instrumentation employed for supercritical fluid chromatography is depicted. A wide variety of SFC applications are introduced. New examples of the use of SFC for analysis of a variety of complex oligomeric mixtures indcluding polypropylene glycol, polysiloxanes, fluorocarbon oligomers (i.e. -3M's fluoro-chemical surfactant Fluorad 171, and Kel-F) and high molecular weight normal alcohols are shown. The use of SFC for separation of mono-, di-, and triglycerides at low operating temperatures is described. Lastly, the use of SFC for separations of complex hydrocarbon mixtures from liquid fuels, polycyclic aromatic hydrocarbons, synthetic alpha-olefins, and petroleum functional group separations are depicted.     

单分子磁体

单分子磁体是涉及合成化学、材料科学和凝聚态物理等边缘学科的一个新颖课题。本文对单分子磁体的主要性质、功能、研究方法和最新进展做了评述。重点介绍了含Mn和Fe这两类重要的单分子磁体。     

考虑混合信息表征和属性交互的目标导向新产品开发方案选择方法

将目标值融入到新产品开发方案选择中,考虑方案属性值达成目标值的情况,有助于企业选择更具竞争力的产品开发方案。针对属性值和目标值的混合信息表征以及属性交互的问题,提出基于目标导向决策分析和k-可加模糊测度的新产品开发方案选择方法。首先,考虑目标值和属性值表示为区间值、模糊数、语言值等混合信息的情形,将其转化为概率密度;结合属性的三种偏好,利用目标导向决策分析计算属性值达成目标值的概率。其次,基于属性交互方向和强度等信息,利用最小方差法识别k-可加模糊测度,进而利用Choquet积分算子集结各属性的目标达成概率作为产品开发方案选择的依据。最后,将方法应用于大型集成电路测试仪的开发方案选择,验证了有效性。