Comparative analysis of heterogeneous solid and soft materials by adsorption, NMR and thermally stimulated depolarisation current methods

Structural characterisation of such bio-objects as fibrinogen solution, yeast cells, wheat seeds and bone tissues has been done using two versions of cryoporometry based on the integral Gibbs-Thomson (IGT) equation for freezing point depression of pore liquids and the measurements by ¹H NMR spectroscopy (180-200 < T < 273 K) and the thermally stimulated depolarisation current (TSDC) method (90 < T < 273 K) of structured water. The IGT equation was solved using a self-consisting regularization procedure including the maximum entropy principle applied to the distribution function of pore size (PSD). Both methods give clear pictures of changes in the structural characteristics caused, e.g., by hydration and swelling of wheat seeds and yeast cells, coagulation and interaction of fibrinogen with solid nanoparticles in the aqueous media, and the human bone tissue disease.     

抽运激光在光靶中的局域及其对X射线激光特性的影响

新型X射线靶设计为:由SiO2和TiO2组成具有12个周期的一维光子晶体,在它的中间嵌入光靶材料层作为缺陷层,SiO2,TiO2和光靶层的光学厚度分别为λ4、λ4和λ2,λ为抽运激光波长.与普通平板光靶相比,当抽运光垂直照射到这种光靶时,靶层内部的光强将提高2个数量级,所以抽运激光的阈值强度将降低2个数量级,这有利于X射线激光的小型化.在同样的抽运激光照射下,X射线激光的强度将提高4个数量级,转换效率也将提高约4个数量级.由于平均电离度随抽运激光强度的提高而提高,所以采用这种光靶有利于使X射线激光向短波长推进. 关键词： X射线激光 光子晶体 光波局域     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Tunneling and EPR linewidths due to dislocations in Mn acetate

We compute the width and shape of the EPR and tunneling resonances due to dislocations in Mn₁₂ acetate crystals. Uncorrelated dislocations produce the Gaussian shape of resonances while dislocations bound in pairs produce the Lorentzian shape. We stress that the uniaxial spin Hamiltonian together with crystal defects can explain the totality of experimental data on Mn₁₂. Received 2 August 2001 / Received in final form 15 March 2002 Published online 17 September 2002     

New Plasmon Waveguides Composed of Twin Metal Wedges with a Nano Gap

We have numerically shown the existence of coupled wedge plasmons (CWPs) which propagates along a nano gap of a twin metal wedge. The CWPs are formed by wedge plasmons which can interact with each other. The dispersion relations of the wavenumber, propagation distance, and beam area of CWPs, are described and show that the characteristics of CWPs are similar to those of wedge plasmons and of gap plasmons. We also propose a new plasmon waveguide composed of twin metal wedges with a nano gap.     

Feasibility study for the preparation of certified reference materials part I – mineral oil contaminated soils

The international joint project HYCREF (Contract No. G6RD-CT-2002-00854), funded by the European Commission in the 5th Framework programme, aimed to develop methods to prepare homogeneous and stable reference materials of water, soil, and waste contaminated with mineral oil hydrocarbons and to certify the mineral oil content by gas chromatographic methods. The results of a feasibility study for the preparation of three soil reference materials are discussed in this paper, and for the preparation of three waste reference materials in the second part (Koch et al., Accred Qual Assur submitted for publication). The soil materials were selected to represent different soil types and contamination levels. The project plan set three requirements for these reference materials: uncertainty in the mineral oil content resulting from the certification exercise <5%, a sample inhomogeneity of <3% and a minimum long-term stability of 5 years. For the most part, these requirements were met within this project.     

Growth and characterization of model oxide catalysts

Oxide catalysts are frequently used to convert toxic species to environmentally benign molecules, and to prevent the formation of toxic species in the first place. In this paper, growth and characterization of model oxide systems employed in both approaches is discussed. An example of the former approach is the selective catalytic reduction (SCR) of NO emitted from power plants by NH₃, which employs tungsten and vanadium oxides supported on the anatase polymorph of TiO₂. To model SCR catalysts, epitaxial titanium, vanadium and tungsten oxide films were grown using molecular beam epitaxy and magnetron sputtering. Two different anatase orientations were grown on LaAlO₃ substrates and their interactions with vanadia were characterized. On LaAlO₃ (0 0 1), anatase exposed a (4 × 1) reconstructed (0 0 1) surface. Vanadia lifted the reconstruction and at 1 ML a (1 × 1) surface with mostly V⁵⁺ was observed. Continued V₂O₅ growth led to loss of order, but at high temperatures epitaxial VO₂ could be grown; vanadia behaved similarly on anatase films on LaAlO₃ (1 1 0). Results suggested that the monolayer is pseudomorphic with O adsorption oxidizing the surface V to 5+, since the anatase structure cannot accommodate more bulk oxygen, only a monolayer can be pseudomorphic and have only V⁵⁺. Thus the vanadia monolayer has unique structural and chemical properties that can help explain why vanadia monolayers on TiO₂ are much more active than bulk V₂O₅. For WO₃, a series of added row reconstructions were observed as the epitaxial films were reduced. The effect of these structures on surface chemistry was characterized by studying 1-propanol adsorption. The results indicated that the structure of the WO₃ surface did not alter its catalytic function but had a strong effect on reaction kinetics. As an example of a system where catalysts prevent the formation of toxic species, the reactivity of oxidized Pd surfaces used in CH₄ catalytic combustion were studied. An ordered PdO-like monolayer was found to be less reactive towards CO than adsorbed O on Pd. On the other hand, the PdO layer favored a lower activation energy C₃H₆ oxidation pathway. The results indicated that Pd oxidation reduces the sticking coefficient of reactive species but once molecules adsorb, the oxide surface can reduce the activation energy for subsequent reaction.     

Electronic structure of Ti metal and TiO2 powder studied by hard and soft (Cu Kα1 and Al Kα1) X-ray photoelectron and Auger spectroscopy

High-energy X-ray photoelectron spectroscopy (XPS) is of particular importance for minimizing the effects of surface contamination by increasing photoelectron escape depths. In this study high-resolution high-energy Cu Kα₁ and soft Al Kα₁ XPS and Auger electron spectroscopy were used to compare the electronic structure of Ti in TiO₂ powder and Ti metal. The Ti 1s in TiO₂ XPS line is narrower and more symmetric than in Ti metal. A comparison of the relative intensities of the L₂₃M₂₃M₄₅ and L₂₃M₂₃M₂₃ Auger transitions in Ti metal and TiO₂ is consistent with the expected transfer of Ti 3d electrons away from the Ti site in the oxide. The satellites accompanying the Ti 1s XPS line excited by Cu Kα₁ X-rays occur at the same energies as the satellites accompanying the Ti 2s and 2p XPS lines excited by Al Kα₁ X-rays indicating that they do not depend on the core-level, the experimental resolution or inelastic scattering processes.     

养殖池塘沉积物的重金属分布及污染特征

浙江省淅西北地区淡水养殖池塘沉积物重金属调查研究表明，养殖池塘沉积物中7种重金属元素分布不均衡，差异也较大，除Hg和Cr元素外，其余重金属元素已大大超过土壤本底值．虽然其实测含量都未超出国家规定的标准值范围，但沉积物中重金属元素对养殖水环境、养殖品种存在的潜在污染与危害值得关注．污染指数评价显示，养殖池塘沉积物中主要污染物质为Cu和Cr，而Hg、Pb污染程度相对较轻．     

Defect clusters in titanium-substituted spinel-related lithium ferrite

The cation distribution in spinel-related titanium-substituted lithium ferrite, Li_0.5+0.5xFe_2.5−1.5xTi_xO₄ has been explored using interatomic potential and ab initio calculations. The results suggest that the cation distribution with Ti⁴⁺ substituting for Fe³⁺ on octahedral B sites and excess Li⁺ substituting for Fe³⁺ on tetrahedral A sites is stabilised by the formation of clusters of two octahedrally coordinated Ti⁴⁺ ions and one tetrahedrally coordinated Li⁺ ion linked through a common oxygen.