Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Segmented polymer networks containing amino‐dendrimers

Polymer networks in which poly(propylene imine) dendrimers (Astramol?) are connected to each other by linear polytetrahydrofuran (polyTHF) segments, were prepared by two methods. The first method was a one‐step procedure in which bifunctionally living polyTHF, obtained by initiation of the THF polymerization with trifluoromethane sulfonic anhydride (triflic anhydride), was reacted with an amino‐dendrimer. This reaction was very fast but did not allow formation of the end products. The second method was a two‐step procedure. In a first step, living polyTHF, prepared with acryloyloxybutyl triflate as initiator, was grafted on an amino‐dendrimer, to form a star‐like, acrylate‐terminated polyTHF multi‐macromonomer with the dendrimer as core. In a second step, networks were obtained by Michael addition between the acrylate end‐groups and unreacted amino‐groups of the dendrimer. This cross‐linking reaction occurred spontaneously upon heating of the solution of the multi‐macromonomer with gelation times varying from a few minutes to a few hours, depending on the temperature and the composition of the prepolymers. With this method it was possible to prepare networks in the form of coatings or films. © 2003 Society of Chemical Industry     

Anthocyanin composition of the red wine Babić affected by maceration treatment

Identification of anthocyanins in the wine made of the Croatian autochthonous grape variety of Babić (Vitis vinifera L.) was carried out and their profile was determined by means of high-performance liquid chromatography with diode array and mass spectrometric detection. Dependence of anthocyanins content and profile on maceration treatment conditions was investigated. Statistically significant differences of anthocyanins concentration in wines Babić produced by various maceration treatments were confirmed by the use of multivariate analysis of variances. The investigation results indicated that the maceration temperature exerts higher influence on anthocyanins concentration than the duration of maceration. In addition, on the basis of anthocyanin composition and using different multivariate statistical analyses, differentiation of wines Babić according to maceration treatments was procured.     

Microstructural and compositional aspects of ZnO-based varistor ceramics prepared by direct mixing of the constituent phases and high-energy milling

ZnO-based varistor samples were prepared by the direct mixing of the constituent phases (DMCP) and sintering at 1100 °C for 2 h. The influence of the starting powder mixture's composition – the amounts of the pre-reacted varistor compounds and their composition – and its preparation, either with or without mechano-chemical activation (MCA), on the microstructure, phase composition and electrical characteristics of the varistor samples was studied. It showed that MCA improved the density and microstructural homogeneity of the varistor samples. MCA strongly affected the grain growth: it enhanced the nucleation of inversion boundaries (IBs) in the ZnO grains and the IBs-induced grain-growth mechanism resulted in uniform grain growth and hence a microstructure with smaller ZnO grains and a narrower grain size distribution. The final phase composition of the samples prepared by the DMCP method mainly depended on the presence of varistor dopants that can prevent the formation of the pyrochlore phase, especially Cr₂O₃, while MCA can affect it mostly by providing a homogeneous distribution of those dopants. The DMCP varistor samples prepared with MCA had much better current–voltage characteristics than the samples of the same composition prepared from unactivated powders.     

An approach to efficient business intelligent system for financial prediction

A concept of business intelligent system for financial prediction is considered in this paper. It provides data needed for fast, precise and good business decision support to all levels of management. The aim of the project is the development of a new online analytical processing oriented on case-based reasoning (CBR) where a previous experience for every new problem is taken into account. Methodological aspects have been tested in practice as a part of the management information system development project of “Novi Sad Fair”. A case study of an improved application of CBR in prediction of future payments is discussed in the paper. This paper is originally presented at The International Conference on Hybrid Information Technology 2006, at the special session on “Intelligent Information Systems for Financial Engineering”, November 2006 in Cheju Island, Korea.     

A unified approach to superresolution and multichannel blind deconvolution.

This paper presents a new approach to the blind deconvolution and superresolution problem of multiple degraded low-resolution frames of the original scene. We do not assume any prior information about the shape of degradation blurs. The proposed approach consists of building a regularized energy function and minimizing it with respect to the original image and blurs, where regularization is carried out in both the image and blur domains. The image regularization based on variational principles maintains stable performance under severe noise corruption. The blur regularization guarantees consistency of the solution by exploiting differences among the acquired low-resolution images. Several experiments on synthetic and real data illustrate the robustness and utilization of the proposed technique in real applications.     

Two Isomers of C60F48: Computed Inter-isomeric Equilibrium

C₆₀F₄₈ has been known to exist in two isomeric forms of D₃ and S₆ symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D₃ isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).     

Changes in polymer foils used in food packaging tested by using differential scanning calorimetry

This work is an experimental study of the differential scanning calorimetry characterisation of polymer materials used in food packaging materials, such as polypropylene (0.03 mm), polyethylene (0.1 and 0.03 mm), poly(D-(-)-Β-hydroxybutyrate) (powder), two-layered polypropylene (0.064 mm), and two-layered polypropylene with poly-vinylidene-chloride (0.012/0.021). The polymer stability was checked by simulation of conditions during food preparation in microwave ovens, sterilisation or rapid freezing. The materials were tested in the temperature range from 40 to 200‡C at different scan rates from 2 to 30°C min⁻¹ during heating or cooling. The enthalpies show a high correlation coefficient (0.964) with scan rate. All samples undergo phase change in the temperature range from 107 to 173°C during heating and enthalpies are in the range from 31.8 to 71.1Jg⁻¹. Upon subsequent cooling from 200°C, the temperature range of phase changes is shifted to lower temperatures from 86 to 102°C with enthalpies ranging from 30.4 to 57.8 J g⁻¹. Experiments with exposure of polymers to microwave radiation and freezing prove that the phase change considering the temperature range is very similar in all experiments.     

Vortices in anisotropic type-II superconductors

We present a generalized variational model of an isolated vortex, valid in the anisotropic case when the external magnetic field is along one of the symmetry directions. We discuss the effects of the field anisotropy on the core and magnetic pinning of individual vortices.