Mössbauer study of nanodimensional nickel ferrite – mechanochemical synthesis and catalytic properties

Iron–nickel spinel oxide NiFe₂O₄ nanoparticles have been prepared by the combination of chemical precipitation and subsequent mechanical milling. For comparison, their analogue obtained by thermal synthesis is also studied. Phase composition and structural properties of iron–nickel oxides are investigated by X-ray diffraction and Mössbauer spectroscopy. Their catalytic behavior in methanol decomposition to CO and methane is tested. An influence of the preparation method on the reduction and catalytic properties of iron–nickel samples is established.     

Fermions in Odd Space-Time Dimensions: Back to Basics

It is a well-known feature of odd space-time dimensions d that there exist two inequivalent fundamental representations A and B of the Dirac gamma matrices. Moreover, the parity transformation swaps the fermion fields living in A and B. As a consequence, a parity-invariant Lagrangian can only be constructed by incorporating both the representations. Based upon these ideas and contrary to long-held belief, we show that in addition to a discrete exchange symmetry for the massless case, we can also define chiral symmetry provided the Lagrangian contains fields corresponding to both the inequivalent representations. We also study the transformation properties of the corresponding chiral currents under parity and charge-conjugation operations. We work explicitly in 2 + 1 dimensions and later show how some of these ideas generalize to an arbitrary number of odd dimensions.     

Growth and characterization of A-plane ZnO and ZnCoO based heterostructures

Non polar ZnO and (Zn, Co)O layers were successfully grown on (11̄02) sapphire (R-plane sapphire). The growth process was shown to directly influence the surface morphology as well as the strain state in (112̄0) ZnO (A-plane ZnO). The dominant defect lines seen in photoluminescence were due to basal stacking faults as demonstrated by means of selective photoluminescence and transmission electron microscopy. We present a novel method for growing high quality A-plane ZnO by inserting a (Zn, Co)O thin buffer layer, which strongly reduced the surface roughness. Finally (Zn, Mg)O/ZnO quantum well structures were grown on such a buffer layer. These quantum wells exhibited no intrinsic quantum confined Stark effect. PACS 81.05.Dz; 81.15.Hi; 78.67.Hc; 68.65.Fg     

UV filter 2‐ethylhexyl 4‐methoxycinnamate: a structure,energetic and UV–vis spectral analysis based on density functional theory

2‐Ethylhexyl 4‐methoxycinnamate (EHMC) is a very commonly used UVB filter that is known to isomerize from the (E) to the (Z) isomer in the presence of light. In this study, we have performed high level quantum chemical calculations using density functional theory (DFT) with the B3LYP density functional and extended basis sets to study the gas‐phase molecular structure of EHMC and its energetic stability. Calculations were also performed for related smaller molecules cinnamic acid and 4‐methoxycinnamic acid. Charge delocalization has been analyzed using natural charges and Wiberg bond indexes within the natural bond orbital analysis and using nucleus independent chemical shifts. Density functional theory calculations reveal that the (E) isomer of EHMC is more stable than the (Z) by about 20 kJ mol^?1 in both the gas and aqueous phases. The enthalpy of formation in the gas phase of (E)‐EHMC was derived from an isodesmic bond separation reaction. Long‐range corrected DFT calculations in implicit water were made in order to understand the excited state properties of the (E) and (Z) isomers of EHMC. Copyright © 2013 John Wiley & Sons, Ltd.     

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron mass-velocity and Darwin corrections. For H₂¹⁶O, the PES has a dissociation energy of D₀ = 41 109 cm⁻¹ and supports 1150 vibrational energy levels up to 41 083 cm⁻¹. The deviation between the computed and the experimentally measured energy levels is below 15 cm⁻¹ for all the states with energies less than 39 000 cm⁻¹. Characterization of approximate vibrational quantum numbers is performed using several techniques: energy decomposition, wave function plots, normal mode distribution, expectation values of the squares of internal coordinates, and perturbing the bending part of the PES. Vibrational normal mode labels, though often not physically meaningful, have been assigned to all the states below 26 500 cm⁻¹ and to many more above it, including some highly excited stretching states all the way to dissociation. Issues to do with calculating vibrational band intensities for the higher-lying states are discussed.     

Defect branes

We discuss some general properties of “defect branes”, i.e. branes of co-dimension two, in (toroidally compactified) IIA/IIB string theory. In particular, we give a full classification of the supersymmetric defect branes in dimensions 3?D?10 as well as their higher-dimensional string and M-theory origin as branes and a set of “generalized” Kaluza-Klein monopoles. We point out a relation between the generalized Kaluza-Klein monopole solutions and a particular type of mixed-symmetry tensors. These mixed-symmetry tensors can be defined at the linearized level as duals of the supergravity potentials that describe propagating degrees of freedom. It is noted that the number of supersymmetric defect branes is always twice the number of corresponding central charges in the supersymmetry algebra.     

有监督主成分回归法在近红外光谱定量分析中的应用研究

介绍了运用有监督主成分回归法建立近红外光谱定量分析模型的原理和方法.利用该方法先进行近红外光谱定量分析建模的波长信息选择,达到降低光谱数据维数的目的,然后建立数学模型,并用其分析预测集样品.文中以66个小麦样品为实验材料,随机选择其中40个样品建立小麦样品中蛋白质含量的近红外光谱定量分析模型,首先优选出4个波长点:4 632,4 636,5 994,5 997 cm-1,利用这4个波长点处光谱信息建立主成分回归模型预测26个样品的蛋白质含量,其结果与凯氏定氮法分析结果的相关系数为0.991,平均相对误差为1.5%.该方法从大量光谱数据中筛选出最重要的部分波长信息,实现了"少而精"的波长点选择,对建立抗共线性信息干扰的光谱定量分析模型,同时对指导专用近红外分析仪器设计中波长点的选择等方面都有一定的意义.