Influence of the Excited States of Atomic Nitrogen N(<Superscript>2</Superscript>D) and N(<Superscript>2</Superscript>P) on the Transport Properties of Nitrogen. Part I: Atomic Nitrogen Properties

In this paper, calculated values of the viscosity and thermal conductivity of atomic nitrogen, taking into account three species (the ground and two excited states), are presented. The calculations, which assume that the temperature dependent probability of occupation of the states is given by the Boltzmann factor, are performed for atmospheric-pressure in the temperature range from 1,000 to 20,000 K. Six collision integrals are used in calculating the transport coefficients and we have introduced new averaged collision integrals where the weight associated at each interacting species pair is the probable collision frequency. The influence of the collision integral values and energy transfer between two different species is studied. These results are compared which those of published theoretical studies.     

Structures of terminal heterocyclic groups and fluorescence-spectral properties of polymethine dyes

The fluorescence and absorption bands of carbocyanines containing pyrylium or benzoxazolium groups, their nitrogen-, sulfur-, and selenium-containing analogs, their benzohomologs, or isomeric analogs of pyrylium as terminal groups were mathematically processed using the method of moments. The regularities in the displacement of the absorption and fluorescence bands following the replacement of the heteroatom and variations of the positions of substituents in the terminal groups were explained using perturbation theory. Based on quantum-chemical calculations, the changes in the bond orders in the ground and excited states of the dyes were studied. The correlations between the moments of the experimental absorption and fluorescence bands and the frequency and the form of the chromophore vibrations were analyzed. The transition from pyrylo-4-cyanines to isomeric pyrylo-2-cyanines leads to substantial broadening of the bands, an increase in the Stokes shifts, decreases in the coefficients of asymmetry, kurtosis, and fine structure of the bands, as well as a decrease in the quantum yield of fluorescence.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2194–2203, September, 1996.     

稀土化合物Ho2Co14Fe3的磁性分析

在分析稀土磁性常用的哈密顿中，引入了自旋－自旋偶极作用，用参数拟合的方法对Ｈｏ２Ｃｏ１４Ｆｅ３的磁化曲线进行了分析，计算结果与实验数据符合得很好，并且提示了Ｈｏ２Ｃｏ１４Ｆｅ３磁矩的突变现象。     

Transient rheological behavior of lyotropic (acetyl)(ethyl)cellulose/m-cresol solutions

The chiroptical properties and transient rheological behavior of (acetyl)(ethyl)cellulose (AEC) m-cresol liquid crystalline solutions have been investigated. Chiroptical properties were manipulated through (i) increasing degree of acetylation of ethyl cellulose (EC), and (ii) blending AEC with EC. At the same average degree of acetylation (DA), the chiroptical properties of pure AEC were different from those of the EC/AEC mixtures. However, at the same DA, the AEC and mixed AEC/EC solutions showed similar steady state flow and oscillatory behaviors, but the transient behaviors were different. At high flow rates the mixed AEC/EC solutions exhibited double recoil after cessation of steady-state flow, whereas the AEC solutions showed double recoil only in the high DA AEC solutions. All solutions, pure and mixed, had the same stress relaxation behavior. Both pitch and handedness affected the transient behavior. After cessation of high shear rate flow, the rate of modulus evolution decreased with increasing pitch, and was faster in right-handed mesophases than in left-handed ones at a similar pitch.     

Molecular properties of hemicelluloses located in the surface and inner layers of hardwood and softwood pulps

The molecular properties of hemicelluloses located in the surface and inner layers of fibers present in hardwood and softwood pulps, together with the effects of different bleaching processes on these properties, have been investigated in this study. In order to separate the hemicelluloses located in these two layers, fibers were subjected to mechanical peeling and then separated by filtration into surface (filtrate) and inner layer materials. The materials thus obtained were characterized with respect to their polysaccharide compositions and uronic acid contents. The molar mass parameters of the hemicelluloses (extracted by alkali) were determined by employing size-exclusion chromatography in combination with off-line MALDI mass spectrometry. For all of the pulps examined, the relative content of xylan was found to be greater in the surface layer of the fiber than in the corresponding inner layer. The xylan polymers of the surface layer exhibited higher molar masses and lower frequencies of uronic acid side groups than did the xylans in the inner fiber layer. In connection with ozone treatment, hexenuronic acid residues in the surface layer xylan were removed to a greater extent than in the case of the inner layers, indicating a gradient for the reaction with ozone across the fiber wall. The xylan polymer remaining on the surface of the softwood pulps after completion of the chlorine dioxide bleaching process was predominantly uncharged.     

Molecular simulation of electrolytes in nanopores

Behaviour of electrolytes confined in cylindrical and slit pores are studied by computer simulations at the molecular level. Previous equilibrium and structural properties obtained by Monte Carlo techniques using the restrictive primitive model are discussed. Transport properties are calculated by the canonical molecular dynamics technique for ions with Lennard–Jones cores. Assuming an external electric potential, the chemical potential of individual ions can be balanced without the need for a grand canonical procedure. The mobility of the counterion is affected by the surface charge density. At a high surface charge, the mean square axial displacement of the counterion calculated is lower than the bulk value due to its high concentration near the charged wall.     

Dynamic Lie algebraic formulation of second‐order optical nonlinearity for substituted benzenes

A dynamic Lie algebraic (DLA) formulation is applied to the study of nonlinear optical properties of the substituted benzenes. We have described the generation of the dynamic Lie algebra for the model Hamiltonian used in the present study. In terms of these elements of the dynamic algebra we express the evolution operator as a function of the group parameters, which can be determined by means of solving a system of coupled nonlinear differential equations. Thus, in terms of the density matrix operator formalism in statistical mechanics we obtain the statistical averages of the electric polarization and then derive readily an expression for the hyperpolarizability of the paradisubstituted benzenes. Comparisons with experimental observations and other quantum calculations of the hyperpolarizabilities for the paradisubstituted benzenes are made qualitatively and quantitatively. These results imply that the DLA method appears useful in describing the nonlinear optical phenomena in the substituted benzene molecules. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 335–343, 2003     

Synthesis, properties, and structure of dimethylgold(III) complexes [(CH3)2AuI]2 and (CH3)2AuS2CN(C2H5)2

Volatile diethyldithiocarbamate of dimethylgold(III) was prepared by the interaction of dimethylgold(III) iodide with sodium diethyldithiocarbamate. The complex is examined by the elemental analysis, DTA, IR and electronic spectroscopy. The starting dimeric complex [(CH₃)₂AuI]₂ and a novel monomeric volatile gold(III) complex (CH₃)₂AuS₂CN(C₂H₅)₂ with the AuC₂S₂ coordination core were investigated by single crystal X-ray diffraction for the first time.     

PET导电纤维的制取及研究

以过氧化二苯甲酰为引发剂,使丙烯睛在涤沦(PET)纤维上接枝共聚。接枝纤维在含铜化合物,含硫还原剂溶液中反应,制备PET导电纤维。讨论了影响接枝共聚的各种因素,选择出最佳聚合条件。对该纤维的导电成份和结构以及性能进行了研究。     

Crosslinking of ethylene-propylene (-diene) terpolymer elastomer initiated by an excimer laser

Excimer laser-induced crosslinking of ethylene-propylene-diene elastomer using a trace amount of photoinitiator, 1-hydroxy cyclohexyl phenyl ketone, was evaluated. Gel content measurements on irradiated samples showed that crosslinking was a natural consequence in all, which had undergone exposure to laser radiation. Degree of crosslinking was found to be linear with the laser exposure energy and was found to reach a saturation value of approximately 80% at about 100 J. However, for thicker samples the dependence of gel content i.e. crosslinking was found to be exponential over the range of laser exposure energy in excess of 200 J. As is expected, the tensile strength increased significantly with the increase of crosslinking. The band at 808 cm⁻¹ in the infrared spectra was attributed to the 5-ethylidene-2-norbornene (ENB) content in the polymer. The ENB has a double bond which is considered to be consumed with a high radiochemical yield and thereby contributes to the increase in rate of the formation of intermolecular bridge density.