Emission properties of thin films of electroactive doped polymers

We have studied the effect of the intensity of the exciting radiation and the temperature on the emission properties of two kinds of thin-film samples based on blends of two types of organic electroactive materials: polyfluorene + iridium triphenylpyridinate and polyepoxypropylcarbazole + zero-th order PAMAM dendrimer with eosin. We have shown that an increase in the excitation intensity leads to an increase in the intensity of the luminescence of the polymer matrices and the iridium complex up to a power density of 300 kW/cm², and the emission of the dendrimer is rapidly saturated and does not return to the initial value when the excitation level decreases. Heating up to 170°C followed by cooling causes an increase in the intensity for all the components except the dendrimer. The data obtained show that annealing is an important method for improving the emission efficiency of the proposed thin-film structures, due to a change in the packing of the activator molecules in the polymer matrix leading to more efficient transfer of the excitation energy. Molecules of the studied dendrimer are not stable when exposed to optical radiation and temperature. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 6, pp. 820–825, November–December, 2007.     

Dissociative adsorption of N2 on W(1 1 0): Theoretical study of the dependence on the incidence angle

The dissociative adsorption of N₂ on W(1 1 0) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (E_i < 400 meV) and low incidence angles. The indirect channel includes long-lasting dynamic trapping of the molecule at the surface before dissociation. The dependence of the sticking coefficient on the initial incidence angle is analyzed. The theoretical results compare well with values measured using molecular beam techniques.     

单分子荧光检测在生命科学中的应用

文章对单分子荧光检测在分子马达、离子通道、信号分子、蛋白折叠、蛋白构象变化动力学、酶活性反应、细胞过程实时观察等生命科学领域中的应用进行了介绍.这些研究结果表明,单分子荧光检测在研究生物大分子的活动规律与机制方面不但有着无法替代的优越性,而且有着广阔的发展空间.     

Energy relations between small and large unit cell boron–nitrogen polymer analogues of spiral graphite and nanoneedle structures

Based on a comparison of nuclear charges combined with a convexity property of Hamiltonians, and employing nuclear charge transformations representing a limited case of the Universal Molecule Model, simple electronic energy relations are obtained for the unit cells of polymeric boron–nitrogen analogues of carbon-based nanoneedles and spiral graphite structures.     

Phosphorous disulfide and its ions in the electronic ground state: a gas phase theoretical study

Ab initio molecular orbital theory and density functional theory calculations were performed on the electronic ground states of the open-shell PS₂ molecule and its singly charged ions. A comparison of the optimized molecular structures indicates as the stepwise one-electron reduction of the PS₂⁺ ion, to yield PS₂ and PS₂⁻, provokes a symmetric elongation of both PS bonds along with a bending of its linear equilibrium geometry. The ionization potential (IP), adiabatic electron affinity (EA_ad), and atomization energy (AE) of the open-shell PS₂ molecule were calculated at different levels of theory. The following values were obtained at the more realistic UMP4SDTQ/6-311+G(3df)//UHF/6-311+G(3df) level of theory: IP=8.32 eV, EA_ad=3.03 eV and AE=12.40 eV. At the same level of theory, the calculated vertical detachment energy (VDE) of the PS₂⁻ anion is 3.22 eV. The donor–acceptor complexes formed in the gas-phase upon interaction of either one or two ammonia molecules with PS₂⁺ were also investigated. The calculated gas-phase binding energies indicate that the formation of the bis-adduct is favored over that of the mono-adduct by a binding energy gain of about 20 kcal/mol.     

Chemical Kinetics Database and Predictive Schemes for Humid Air Plasma Chemistry. Part I: Positive Ion–Molecule Reactions

Reliable kinetic and thermodynamic data are required to model the evolution of electric discharge or electron-beam decomposition chemistry of gases in humid air streams. In this first segment of a continuing series, we provide a core database describing the initially dominant ion-neutral molecule reactions in humid air plasmas. Recommended reaction rate data and extrapolation tools are presented in a manner to facilitate prediction of reactivities and reaction channels as a function of temperature, pressure, and applied electric field.     

State-specific reactions and autoionization dynamics of Ar produced by synchrotron radiation

The long-lived excited states of doubly charged rare gases can markedly affect their reactivity. In this paper we demonstrate the presence of strong state-specific effects in the charge exchange of Ar²⁺ (³P, ¹D and ¹S) with several neutral targets (He, Ne, Kr, Xe, D₂, and CH₄). State sensitive measurements have been performed by producing the different Ar²⁺ electronic states via tunable synchrotron radiation (Elettra-Trieste, Italy and SuperACO-Orsay, France). From the product ion yield data of charge transfer, state-selected total cross-sections have been deduced. Using the state-specific reactivity of Ar²⁺ towards different neutral targets, it has been possible to extract the photon-energy-dependent production branching of the three doubly charged states and to investigate the autoionization dynamics of neutral or singly charged Ar in the vicinity of the double ionization threshold.     

Aligned magnetic effects through varying permeable bed

The aligned magnetic effects on a steady laminar, viscous, incompressible, conducting fluid down an open inclined channel bounded below by a bed of varying permeability has been studied when the free surface is exposed to atmospheric pressure. Beavers and Joseph slip condition at the interface of the free flow region and the fluid flow in the porous bed and the Darcy’s law in the porous medium have been used. The expressions for velocity, magnetic strength and the mass flow across the cross-section of the channel are obtained.