SpecInfo—A multidimensional spectroscopic interpretation system

Formerly developed inside the BASF company for inhouse use, Spec-Info is now available to the public due to a project of the German Federal Ministry of Research and Technology (BMFT). The system is meant as a supporting tool for interpreting spectroscopists elucidating the structure of chemical compounds. SpecInfo supports the synergistic use of NMR-, IR- and MS-spectra for the correlation between structure and spectral patterns, based on a large spectroscopic databank. Additionally, statistical evaluations on this database are used to link spectral patterns to (sub-) structures responsible for these patterns.     

Differential algebra of quantum fermions

Lie coalgebra equips an exterior algebra (algebra of fermions) with a structure of a differential algebra. In similar way we equip an algebra of quantum fermions (quantized exterior algebra) with a structure of a differential algebra. This leads to a notion of a variety of Lie coalgebras for a Hecke braid. This approach is different from that of Gurevich (1988 and 1993), Woronowicz (1989) and of Majid (1993).     

Surface Verwey transition in magnetite

We report density functional studies of the (001) surface of magnetite that account for local Coulomb interactions. Iron cations in the surface layers exhibit charge and t2g orbital ordering that is coupled with the lattice strains. Orbital ordering is present for various surface stoichiometries and causes opening of the band gap Eg approximately 0.3 eV at the surface, such that the (001) surface of Fe3O4 remains insulating also in the high temperature cubic phase. The (radical 2 x radical 2)R45 degrees surface reconstruction is related to orbital ordering.     

微载荷含油轴承摩擦性能研究Ⅰ.摩擦试验机设计

研制了1种针对径向轴承的微载荷摩擦试验机,介绍了其工作原理及结构,即利用外加载荷抵消浮动测试架重量以施加微小载荷,并利用激光位置传感器(PSD传感器)实现无接触位移测量;同时测量了摩擦副的转动角度并计算出摩擦系数;采用摩擦转角测量法和外加力矩平衡摩擦法测量微载荷下的摩擦性能,以测量时间末端位置作为位置基准,通过极限偏载平衡进行载荷标定.结果表明:微载荷摩擦试验机可应用于径向轴承在微小载荷下的摩擦力测量;可以通过在较大范围内设置结构参数来研究径向轴承的摩擦特性;并可利用数据采集技术研究速度和载荷连续变化条件下的摩擦性能.     

Development of zinc alkyl/air systems as radical initiators for organic reactions

This paper reports a series of comparative experiments on the activity of carbon- and oxygen-centred radical species in a model reaction of the radical addition of THF to imines mediated by a series of zinc alkyl/air reaction systems. The study strongly contradicts the notion that generally R˙ radicals are the initiating species in organic reactions mediated by R_nM/air systems, and simultaneously demonstrates that oxygen-centred radical species are the key intermediates responsible for the initiation process. In addition, a new efficient RZn(L)/air initiating system for radical organic reactions exampled by a model reaction of radical addition of THF to imines is developed. Moreover, the isolation and structural characterization of the first zinc alkylperoxide supported by a carboxylate ligand, [Zn₄(μ₃-OOtBu)₃(μ₄-O)(O₂CEt)₃]₂, as well as the novel octanuclear zinc oxo(alkoxide) aggregate with entrapped O–THF species, [Zn₄(μ₄-O)(μ₃-2-O–THF)(O₂CEt)₅]₂, provide clear mechanistic signatures for the mode of function of the RZn(O₂CR′)/air system.     

Determination of critical molecular weight for entangled macromolecules using the tensile strength data

The multivariable power dependence of polymer properties on molecular characteristics (Dobkowski, 1981) has been applied to molecular weight dependence of tensile strength, and the known equation of Flory (1945) has been extended taking polydispersity of polymers into account. Constant parameters of the relevant regression equations have been calculated using experimental data on tensile strength and molecular weight averagesM _n andM _w of polystyrene (PS) and polycarbonate (PC). Then, the critical molecular weight for entanglementsM _c has been obtained from the following relationship:A=K M _cwhereA and are parameters of the extended Flory equation for the tensile strength, and the constantK = 2 is assumed for linear polymers. It has been found thatM _c of injection and compression moulded PS is equal to 34000 and 37350g/mole, respectively, whileM _c of injection moulded PC equals to 5000 g/mole. The values ofM _c calculated from the polymer tensile strength are consistent with published data obtained by other methods and with the computer modeling calculations. Branched polymers have only qualitatively been discussed. Dimensionless equations have been proposed for tensile strength characteristics for polymer materials.The described procedure can be suggested as applicable to various polymers for the determination of theirM _c values. However, more experimental data on another polymer materials will be necessary to support hitherto obtained results.The essential part of a lecture presented during the NATO Advanced Study Institute Rheological Fundamentals of Polymer Processing, Alvor, Portugal, 26 September–7 October 1994     

Mechanisms of fibrinogen adsorption at solid substrates

Adsorption of fibrinogen, modeled as a linear chain of touching beads of various sizes, was theoretically studied using the random sequential adsorption (RSA) model. The adsorption process was assumed to consist of two steps: (i) formation of an irreversibly bound fibrinogen monolayer under the side-on orientation, which is independent of the bulk protein concentration and (ii) formation of the reversibly bound, end-on monolayer, whose coverage was dependent on the bulk concentration. Calculation based on the RSA model showed that the maximum surface concentration of the end-on (reversible) monolayer equals N(⊥∞) = 6.13 × 10(3) μm(-2) which is much larger than the previously found value for the side-on (irreversible) monolayer, equal to N(∞) = 2.27 × 10(3) μm(-2). Hence, the maximum surface concentration of fibrinogen in both orientations is determined to be 8.40 × 10(3) μm(-2) corresponding to the protein coverage of 5.70 mg m(-2) assuming 20% hydration. Additionally, the surface blocking function (ASF) was determined for the end-on fibrinogen adsorption, approximated for the entire range of coverage by the interpolating polynomial. For the coverage approaching the jamming limit, the surface blocking function (ASF) was shown to vanish proportionally to (θ(⊥∞) - θ(⊥))(2). These calculation allowed one to theoretically predict adsorption isotherms for the end-on regime of fibrinogen and adsorption kinetics under various transport conditions (diffusion and convection). Using these theoretical results, a quantitative interpretation of experimental data obtained by TIRF and ellipsometry was successfully performed. The equilibrium adsorption constant for the end-on adsorption regime was found to be 8.04 × 10(-3) m. On the basis of this value, the depth of the adsorption energy minimum, equal to -17.4 kT, was predicted, which corresponds to ΔG = -41.8 kJ mol(-1). This is in accordance with adsorption energy derived as the sum of the van der Waals and electrostatic interactions. Besides having significance for predicting fibrinogen adsorption, theoretical results derived in this work also have implications for basic science providing information on mechanisms of anisotropic protein molecule adsorption on heterogeneous surfaces.     

Product numerical range in a space with tensor product structure

We study operators acting on a tensor product Hilbert space and investigate their product numerical range, product numerical radius and separable numerical range. Concrete bounds for the product numerical range for Hermitian operators are derived. Product numerical range of a non-Hermitian operator forms a subset of the standard numerical range containing the barycenter of the spectrum. While the latter set is convex, the product range needs not to be convex nor simply connected. The product numerical range of a tensor product is equal to the Minkowski product of numerical ranges of individual factors.