Ab initio characterization of the Ne-I2 van der Waals complex: intermolecular potentials and vibrational bound states

A theoretical study of the potential energy surface and bound states is performed for the ground state of the NeI(2) van der Waals (vdW) complex. The three-dimensional interaction energies are obtained from ab initio coupled-cluster, coupled-cluster single double (triple)/complete basis set, calculations using large basis sets, of quadruple- through quintuple-zeta quality, in conjunction with relativistic effective core potentials for the heavy iodine atoms. For the analytical representation of the surface two different schemes, based on fitting and interpolation surface generation techniques, are employed. The surface shows a double-minimum topology for linear and T-shaped configurations. Full variational quantum mechanical calculations are carried out using the model surfaces, and the vibrationally averaged structures and energetics for the NeI(2) isomers are determined. The accuracy of the potential energy surfaces is validated by a comparison between the present results and the corresponding experimental data available. In lieu of more experimental measurements, we also report our results/predictions on higher bound vibrational vdW levels, and the influence of the employed surface on them is discussed.     

Development and characterization of a quasi-ternary diagram based on La0.8Sr0.2(Co,Cu,Fe)O3 oxides in view of application as a cathode contact material for solid oxide fuel cells

Oxides resulting from discrete changes in composition within the quasi-ternary system La_0.8Sr_0.2CuO_2.4 + δ–La_0.8Sr_0.2CoO_3 ? δ–La_0.8Sr_0.2FeO_3 ? δ were investigated under similar experimental conditions with the objective of obtaining an overview of the variation of the relevant properties for possible applications as cathode contact layer in SOFCs. Twenty-two oxide compositions within this system were systematically selected and synthesized under identical conditions by the Pechini method. The distribution of the different crystallographic phases at 1050 °C within this quasi-ternary phase diagram, the DC electrical conductivity at 800 °C and the thermal expansion coefficients are presented. Perovskites of different compositions issued from this ternary diagram were tested as cathode contact material between an La_0.8Sr_0.2FeO₃ cathode and a Crofer22APU interconnect by resistance measurements at 800 °C. The application of a MnCo_1.9Fe_0.1O₄ spinel protection reduced the interfacial reaction between the Crofer22APU and the cathode contact material. Electrical resistance measurements at 800 °C in air up to 1000 h and the analysis by scanning electron microscopy/energy-dispersive X-ray spectroscopy of the sample cross-sections were carried out to verify the surface stability and the electrical performance.     

An interactive dynamic programming approach to multicriteria discrete programming

Several interactive schemes for solving multicriteria discrete programming problems are developed under a dynamic programming framework. It is assumed that the decision maker's preference structure satisfies the conditions of transitivity, monotonicity, and nonsatiation. Hybrid procedures are also structured by including branch and bound ideas into the recursions. Initial computational results are offered.     

Prediction of gene therapy-induced tumor size changes by the vascularity changes measured using dynamic contrast-enhanced MRI

We studied the changes of tumor size after gene therapy treatment and its relationship with the changes of vascular volume as measured by dynamic contrast-enhanced magnetic resonance imaging (MRI), to investigate whether the vascular changes is predictive of tumor regression. The study was carried out using a spontaneously regressing rat tumor model (C6 Glioma grown subcutaneously in rats). Three rats were treated with recombinant adenoviruses expressing three genes, mouse interleukin 1-alpha (IL1-alpha), mouse interferon gamma (IFN-gamma), and human transforming growth factor beta (TGF-beta), one from each kind. Two rats were treated with saline as controls. Longitudinal studies were performed to monitor the changes of tumor volume (based on T(2)-weighted images) and the vascular volume (based on dynamic contrast enhanced images). In untreated animals, tumor regression was preceded by several days with a decrease in vascular volume. When the tumor growth was perturbed by expression of mouse IL-1alpha, the increase in vascular volume was correlated with the continuing growth in size, and the decrease in vascular volume was predictive of the onset of tumor regression. As new advances in immunotherapy in cancer treatment emerge, the ability to determine the efficacy of therapy as early as possible will enable optimization of treatment regiments. The vascularity changes measured by dynamic MRI may provide a means to serve for this purpose.     

Characterization and aging of aqueous vesicular dispersions of sodium 4-(1′-heptylnonyl)benzenesulfonate

Vesicles formed by sonication of aqueous dispersions of liquid crystals of the double-tailed surfactant sodium 4-(1′-heptylnonyl)benzenesulfonate (SHBS) are examined with several techniques. The average diameter of the vesicles prepared in water is about 450 Å. The average size decreases when prepared in NaCl or at higher surfactant concentrations. The presence of a few large liquid crystallites in the dispersion, as detected by fast-freeze cold-stage transmission electron microscopy, is shown to severely bias the measurement of vesicle sizes by quasi-elastic light-scattering techniques. The commonly used techniques of gel-permeation chromatography and ultrafiltration are shown to be ineffective in separating liquid crystals from SHBS vesicle dispersions. Vesicle preparation in the presence of uranyl acetate is shown to dramatically reduce the vesicle size. The spontaneous, irreversible reversion of vesicles to liquid crystallites as the dispersions age is documented and proves that SHBS vesicles are not equilibrium structures in water or brine.     

Vibrational and rotational bound states in floppy triatomic systems: The distributed Gaussian functions approach

A variational method based on the use of bond coordinates and of a basis set expansion described by distributed Gaussian functions (DGF) is reviewed for its applications to the study of weakly bound triatomic clusters. This approach will be shown to be particularly well suited to treat very diffuse states as those presented by Noble gas (Ng) containing systems like the Ng₃, and Ng₂X, with X being also a very weakly bound atomic impurity. Several statistical properties such as radial distributions, sizes and dominance of triangular configurations for the corresponding bound states are shown to be directly obtained with this method over the whole spectrum of the floppy cluster bound states, in both the rotationless case and also when special care is taken to define rotational constants to yield rovibrational states and their energy levels.     

Ab initio vibrational predissociation dynamics of He-I2(B) complex

Three-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-shell coupled cluster ab initio data, further enabling extrapolation for large I2 bond lengths. A Lanczos iterative method with an optimized complex absorbing potential is used to determine energies and lifetimes of the vibrationally predissociating He,I2(B,v') complex for v'相似文献