Hydrated hydride anion clusters

On the basis of density functional theory (DFT) and high level ab initio theory, we report the structures, binding energies, thermodynamic quantities, IR spectra, and electronic properties of the hydride anion hydrated by up to six water molecules. Ground state DFT molecular dynamics simulations (based on the Born-Oppenheimer potential surface) show that as the temperature increases, the surface-bound hydride anion changes to the internally bound structure. Car-Parrinello molecular dynamics simulations are also carried out for the spectral analysis of the monohydrated hydride. Excited-state ab initio molecular dynamics simulations show that the photoinduced charge-transfer-to-solvent phenomena are accompanied by the formation of the excess electron-water clusters and the detachment of the H radical from the clusters. The dynamics of the detachment process of a hydrogen radical upon the excitation is discussed.     

Importance of aliphatic C–H hydrogen bonding on anion recognition

We have designed and synthesised new anion receptors 1 and 2, both of their C–H groups were at the α positions to carbonyl groups and further polarised by the attached polarising substituents. This enabled us to study hydrogen bonding donor ability of C–H bonds. The polarising substituents are electron withdrawing cyano group for host 1, while charged pyridinium group for host 2. As expected from charge effects, host 2 shows roughly an order of magnitude higher binding constants against various anion guests than those of receptor 1. Since the magnitude of polarisation change should be greatest for C–H group among various hydrogen bonding groups, this indicates the importance of C–H hydrogen bonding. In contrast, the relative order of binding constants was the same for both host 1 and 2. The order of association constants was found to be (CH₃)₂POO^? > CH₃COO^? > C₆H₅COO^? > Cl^? > Br^?. DFT calculation results were in good agreement with experimental binding constants and confirmed the importance of charged group substitution. In addition, receptor 1 showed the highest association constant for dimethyl phosphinate, which is implicated in many metabolic diseases.     

Simultaneous determination of omeprazole and its metabolites in plasma and urine by reversed-phase high-performance liquid chromatography with an alkaline-resistant polymer-coated C18 column.

Omeprazole (OPZ) is a proton pump inhibitor in gastric parietal cells. A reversed-phase high-performance liquid chromatographic method was developed that enables concentrations of OPZ and its major metabolites, omeprazole sulphone (OPZ-SFN) and hydroxy-omeprazole (H-OPZ), to be determined simultaneously in plasma and that of H-OPZ in urine. To prevent decomposition of OPZ, all the processes (extraction, injection and elution) were carried out under alkaline conditions. Recoveries of the analytes and internal standard were greater than 93.1%. The intra- and inter-assay coefficients of variation were less than 9.1 and 6.4% for plasma samples and less than 2.9 and 3.9% for urine samples, respectively. The minimum determinable concentration (relative standard deviation 10-15%) was 10 ng/ml for all analytes in plasma and H-OPZ in urine samples. The clinical applicability of this assay method was evaluated by determining plasma concentration-and urinary excretion-time courses of the respective analyte(s) in four healthy volunteers after an oral dose of 20 mg of OPZ. The present assay is considered to be simple, precise and accurate and suitable for the study of the kinetic disposition and metabolism of OPZ, which is an extensively metabolized drug in the human liver.     

Plasma synthesis of nanosized W–Co composite powder followed by carburization with a methane–hydrogen mixture

Nanosized tungsten carbide and cobalt composite powder was synthesized by a two-step reaction via a thermal plasma process. Ammonium paratungstate (APT) and cobalt oxide were used as the precursors. The injected precursors were vaporized in the plasma flame and the subsequent reduction of the vaporized precursors produced uniformly mixed nanosized tungsten and cobalt composite powder. The subsequent carburization of this powder by CH₄–H₂ mixture resulted in the formation of nanosized WC–Co composite powder with a particle size <110 nm. This new method represents an alternative route that avoids the post-treatment required for the WC_1?x produced when methane was used for direct carburization in the powder production step.     

Isoperimetric numbers of graph bundles

The main aim of this paper is to give some upper and lower bounds for the isoperimetric numbers of graph coverings or graph bundles, with exact values in some special cases. In addition, we show that the isoperimetric number of any covering graph is not greater than that of the base graph. Mohar's theorem for the isoperimetric number of the cartesian product of a graph and a complete graph can be extended to a more general case: The isoperimetric numberi(G × K _2n) of the cartesian product of any graphG and a complete graphK _2n on even vertices is the minimum of the isoperimetric numberi(G) andn, and it is also a sharp lower bound of the isoperimetric numbers of all graph bundles over the graphG with fiberK _2n. Furthermore, ifn 2i(G) then the isoperimetric number of any graph bundle overG with fibreK _n is equal to the isoperimetric numberi(G) ofG. Partially supported by The Ministry of Education, Korea.     

Molecular lens of the nonresonant dipole force

A cylindrical molecular lens is formed by focusing a nanosecond IR laser pulse. Trajectories of a CS2 molecular beam deflected by the lens are traced using the velocity map imaging technique. The characteristic lens parameters including the focal length, minimum beam width, and distance to the minimum-width position are determined. The laser intensity dependence of the parameters is in good agreement with theoretical predictions. Exciting possibilities for molecular optics and a new type of optical chromatography are opened up.     

Characterization of multicomponent polymer trilayers with resonant soft X‐ray reflectivity

Resonant soft X‐ray reflectivity (RSoXR) has been used to quantify the layer thicknesses and the interfacial widths of a single, complex thin film with three polymeric layers supported on an inorganic substrate. By adjusting the photon energy, the sensitivity to particular interfaces within the trilayer can be selectively enhanced. The results significantly improve and broaden the capabilities of RSoXR, which has previously only been demonstrated and used for bilayers on silicon substrates. The capability of RSoXR to characterize polymer trilayers was not readily predictable from prior bilayer results, as the RSoXR characterization of bilayers benefits from a strong X‐ray reflection from the substrate that serves as a reference beam with which the reflections from the other interfaces interfere with. The impact of having the capability to investigate trilayers is exemplified by discussing the utility of RSoXR to characterize organic electronic light emitting multilayers. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 1291–1299, 2009     

The risk management for technology credit guarantee fund

Technology credit guarantee Fund (TCGF) supports many small and medium companies with high degree of growth potential in technology. Generally, the performance of technology credit guarantee has been evaluated focusing on the probability of default (PD) on the fund recipient companies. But PD itself does not reflect the amount of loss. In this paper, we suggest the way to find the expected loss using the PD, Exposure at Default and Loss Given Default for risk management of the TCGF. Unlike general credit measure, we use the competing risk model in order to estimate the PD for various types of defaults. It is expected that our study can contribute to provide the efficient credit risk management for TCGF and the lending institution.