Electron-induced scattering dynamics of Boron,Aluminium and Gallium trihalides in the intermediate energy domain

This article is focused on the calculation of electron-induced ionisation and total scattering cross sections by Boron, Aluminium and Gallium trihalide molecules in the intermediate energy domain. The computational formalism, spherical complex optical potential has been employed for the study of these two scattering cross sections. The ionisation cross section has been derived from the inelastic cross section using a semi-empirical method called complex scattering potential-ionisation contribution (CSP-ic) method. We have also calculated the ionisation cross section using the BEB theory with Hartree–Fock and density functional theory (DFT- ωB97XD) orbitals so that a comparison can be made with the cross sections predicted by CSP-ic method. For this theoretical study, we have also calculated polarisability and bond length of some targets which were not found in literature using DFT/B3LYP in Gaussian 09 software.     

Seasonal variations and sources of mass and chemical composition for PM10 aerosol in Hangzhou,China

Aerosol observation was conducted for four seasons from September 2001 to August 2002 at five sampling sites in Hangzhou, South China, on PM10 mass, 22 elements （Na, Mg, AI, Si, P, S, K, Ca, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, As. Se, Br, Cd, Ba, and Pb）, 5 major ions （F^-, Cl^ , NO3^-, SO4^2- , and NH4^＋）, and organic and elemental carbon （OC and EC）, showing that PM10 mass ranged from 46.7 to 270.8 μg/m^3, with an annual average of 119.2 μg/m^3. Na, AI, Si, S, K, Ca, and Fe were the most abundant elements in PM10, most of S being in the form of SO4^2- . SO4^2-, NO3^-, and NH4^＋ were the major ions, which contributed to about 20% of the PM10 mass. The mean seasonal concentrations for SO4^2- , averaged over all sites, were found to be 18.0, 18.5, 24,Z and 21.4 μg/m^3, for spring, summer, autumn, and winter, respectively, while the corresponding loadings for NO3^- were 7.2, 4.7, 7.1, and 11.2 μg/m^3, and for NH4^＋ were 6.0, 5.9, 8.2, and 9.3 μg/m^3, in the form mostly of NH4NO3 in spring, autumn, and winter, and mostly of （NH4）2SO4 in summer. The low NO3^-/SO4^2- ratio found indicates coal combustion as the major source throughout the year. The mean annual concentrations of OC and EC in PM10 were found to be 21.4, and 4.1 μg/m^3, respectively. Material balance calculation indicated that fugitive dust, the secondary aerosol, and carbonaceous matter were the most abundant species in PM10 for the four seasons, as is characteristic for cities in South China.     

Sensitivities of ionic explosives

ABSTRACT

We have investigated the relevance for ionic explosive sensitivity of three factors that have been demonstrated to be related to the sensitivities of molecular explosives. These are (1) the maximum available heat of detonation, (2) the amount of free space per molecule (or per formula unit) in the crystal lattice and (3) specific features of the electrostatic potential on the molecular or ionic surface. We find that for ionic explosives, just as for molecular ones, there is an overall tendency for impact sensitivity to increase as the maximum detonation heat release is greater. This means that the usual emphasis upon designing explosives with large heats of detonation needs to be tempered somewhat. We also show that a moderate detonation heat release does not preclude a high level of detonation performance for ionic explosives, as was already demonstrated for molecular ones. Relating the free space per formula unit to sensitivity may require a modified procedure for ionic explosives; this will continue to be investigated. Finally, an encouraging start has been made in linking impact sensitivities to the electrostatic potentials on ionic surfaces, although limited so far to ammonium salts.     

An Analytical Model of Porosity–Permeability for Porous and Fractured Media

The classic Kozeny–Carman equation (KC) uses parameters that are empirically based or not readily measureable for predicting the permeability of unfractured porous media. Numerous published KC modifications share this disadvantage, which potentially limits the range of conditions under which the equations are applicable. It is not straightforward to formulate non-empirical general approaches due to the challenges of representing complex pore and fracture networks. Fractal-based expressions are increasingly popular in this regard, but have not yet been applied accurately and without empirical constants to estimating rock permeability. This study introduces a general non-empirical analytical KC-type expression for predicting matrix and fracture permeability during single-phase flow. It uses fractal methods to characterize geometric factors such as pore connectivity, non-uniform grain or crystal size distribution, pore arrangement, and fracture distribution in relation to pore distribution. Advances include (i) modification of the fractal approach used by Yu and coworkers for industrial applications to formulate KC-type expressions that are consistent with pore size observations on rocks. (ii) Consideration of cross-flow between pores that adhere to a fractal size distribution. (iii) Extension of the classic KC equation to fractured media absent empirical constants, a particular contribution of the study. Predictions based on the novel expression correspond well to measured matrix and fracture permeability data from natural sandstone and carbonate rocks, although the currently available dataset for fractures is sparse. The correspondence between model calculation results and matrix data is better than for existing models.     

Modeling elasto-plastic indentation on layered materials using the equivalent inclusion method

This paper develops a fast semi-analytical model for solving the three-dimensional elasto-plastic contact problems involving layered materials using the Equivalent Inclusion Method (EIM). The analytical elastic solutions of a half-space subjected to a unit surface pressure and a unit subsurface eigenstrain are employed in this model; the topmost layer is simulated by an equivalent inclusion with fictitious eigenstrain. Accumulative plastic deformation is determined by a procedure involving an iterative plasticity loop and an incremental loading process. Algorithms of the fast Fourier transform (FFT) and the Conjugate Gradient Method (CGM) are utilized to improve the computation efficiency. An analytical elastic solution of layered body contact (O’Sullivan and King, 1988) and an indentation experiment result involving a layered substrate (Michler et al., 1999) are used to examine the accuracy of this model. Comparisons between numerical results from the present model and a commercial FEM software (Abaqus) are also presented. Case studies of a rigid ball loaded against a layered elasto-plastic half-space are conducted to explore the effects of the modulus, yield strength, and thickness of the coating on the hardness, stiffness, and plastic deformation of the composite body.     

Measurement of the branching fractions of exclusive _B-->D(*)(pi)l-_nu l decays in events with a fully reconstructed B meson

We report a measurement of the branching fractions for _B-->D(*)(pi)l- _nu(l) decays based on 341.1 fb(-1) of data collected at the Upsilon(4S) resonance with the BABAR detector at the SLAC PEP-II e+ e- storage rings. Events are tagged by fully reconstructing one of the B mesons in a hadronic decay mode. We obtain B(B- -->D(0)l-_nu(l)=(2.33+/-0.09(stat)+/-0.09(syst)%, B(B- -->D(*0)l-_nu(l)=(5.83+/-0.15(stat) +/-0.30(syst) %, B(_B(0)-->D+l-_nu(l)=(2.21+/-0.11(stat) +/-0.12(syst)%, B(_B(0)-->D(*)l-_nu(l)=(5.49+/-0.16(stat)+/-0.25(syst)%, B(B- -->D+pi-l-_nu(l)=(0.42+/-0.06(stat)+/-0.03(syst)%, B(B- -->D(*)+pi-l-_nu(l)=(0.59+/-0.05(stat)+/-0.04(syst)%, B(_B(0)-->D(0)pi+l-_nu(l)=(0.43+/-0.08(stat)+/-0.03(syst)%, and B(_B(0)-->D(*0)pi+l-_nu(l)=(0.48+/-0.08(stat)+/-0.04(syst)%.     

Generation of high-power frequency combs from injection-locked femtosecond amplification cavities

We demonstrate a scalable approach for the generation of high average power femtosecond (fs) pulse trains from Ti:sapphire by optically injection locking a resonant amplification cavity. We generate up to 7 W average power with over 30% optical extraction efficiency in a 68 fs pulse train operating at 95 MHz. This master oscillator power amplifier approach allows independent optimization of the fs laser while enabling efficient amplification to high average powers. The technique also enables coherent synchronization among multiple fs laser sources.     

Pyrene-1-Carboxylate in Water and Glycerol Solutions: Origin of the Change of p<Emphasis Type="Italic">K</Emphasis> Upon Excitation

Pyrene-1-carboxy acid has a pK of 4 in the ground state, and a pK of 8 in the excited state. Fluorescence spectra of the acid and base forms are presented as a function of solvent and temperature. Ab initio quantum calculations indicate that the bond between the ring system and the carboxyl group has aromatic character that becomes stronger upon excitation. This stabilization helps to account for the increase in pK upon excitation.     

Halogenated Flavonoid Derivatives Display Antiangiogenic Activity

Antiangiogenic agents attenuate tumours’ growth and metastases and are therefore beneficial as an adjuvant or standalone cancer regimen. Drugs with dual antiproliferative and antiangiogenic activities can achieve anticancer efficacy and overcome acquired resistance. In this study, synthetic flavones (5a,b) with reported anticancer activity, and derivatives (4b and 6a), exhibited significant inhibition of endothelial cell tube formation (40–55%, 12 h) at 1 µM, which is comparable to sunitinib (50% inhibition at 1 µM, 48 h). Flavones (4b, 5a,b and 6a) also showed 25–37% reduction in HUVECs migration at 10 µM. In a Western blotting assay, 5a and 5b subdued VEGFR2 phosphorylation by 37% and 57%, respectively, suggesting that VEGFR2 may be their main antiangiogenic target. 5b displayed the best docking fit with VEGFR2 in an in silico study, followed by 5a, emphasizing the importance of the 7-hydroxyl group accompanied by a 4−C=S for activity. Conversely, derivatives with a 4-carbonyl moiety fitted poorly into the target’s binding pocket, suggesting that their antiangiogenic activity depends on a different target. This study provides valuable insight into the Structure Activity Relationships (SAR) and modes of action of halogenated flavones with VEGFR2 and highlights their therapeutic potential as antiangiogenic/anticancer lead compounds.