ISOVALEROYL OXOKADSURANE,A NOVEL DIBENZOCYCLOOCTADIENE LIGNAN POSSESSING A SPIROBENZOPURANOID SKELETON

Isovaleroyl oxokadsurane, a novel dibenzocyclooctadiene lignan pos-sessing a spirobenzofuranoid skeleton was isolated from the stems of Kadsura coccinea.Its structure and relative configuration were determined by X-ray diffraction analysis.     

Normal mode calculation and IR band assignments of A-type zeolite

Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.     

On the rotating Navier-Stokes equations with mixed boundary conditions

The stationary and nonstationary rotating Navier-Stokes equations with mixed boundary conditions are investigated in this paper. The existence and uniqueness of the solutions are obtained by the Galerkin approximation method. Next, θ-scheme of operator splitting algorithm is applied to rotating Navier-Stokes equations and two subproblems are derived. Finally, the computational algorithms for these subproblems are provided.     

Systematic study for grey particles in relativistic nucleus + emulsion (Ag) interactions

The hadronic and string cascade model and the corresponding event generator LUCIAE are used to study systematically the production of the grey particles in (14.6, 60 and 200A GeV)0 + Em, (2004 GeV)Si + Em, (200A GeV)S + Em and (11.6A GeV)Au + Em reactions. The dependences of the mean multiplicity, the multiplicity distributions and the polar angular distributions of the grey particles on the incident energy, the projectile mass and the collision centrality observed in emulsion experiments, respectively, are all reproduced by LUCIAE calculations. In addition the effects of the rescattering on the grey particle production are also investigated. Project supported by the National Natural Science Foundation of China (Grant Nos. 19575071 and 19875019) and DFG of Germany.     

Asymptotic behavior of vortices in axisymmetric flow without swirl

We investigate the confinement properties of bounded, nonnegative, compactly supported vortices of axisymmetric incompressible Euler flows without swirl. We show that along one direction of the symmetry axis, its support can grow no faster than O[(t log t)^1/2]. The rate at which it approaches the symmetry axis is also estimated. Together with the result of Maffei–Marchioro on the radial growth rate of the support, it is contained in a slowly expanding tubular region. The techniques of the above‐mentioned authors, Iftimie–Lopes–Nussenzveig and Iftimie–Sideris–Gamblin, are used. Copyright © 2008 John Wiley & Sons, Ltd.     

A DNS study on temporally evolving jet flames of pulverized coal/biomass co-firing with different blending ratios

Biomass co-firing within the existing pulverized coal boiler is thought as a practical near-term way of biomass utilization, while its detailed combustion characteristics and pollutant formation have not yet been fully understood. In the present study, we report a Carrier-phase Direct Numerical Simulation study coupled with detailed mechanism to provide a deep insight into the coal/biomass co-firing (CBCF) jet flames under different blending ratios. It is found that compared with the pure coal flame, the CBCF could (i) prompt the volatiles ignition, produce higher H₂O and similar CO₂ mass fractions at blending ratios of 20% and 40%, and obviously reduce the gas temperature and CO₂ mass fraction at the blending ratio of 50%; (ii) prompt the coal devolatilization and char burnout at blending ratios of 20% and 40%, while the char burnout is reduced when blending ratio is 50% due to the local enrichment of large particles and lack of oxygen; (iii) reduce the thermal, prompt, NNH and N₂O-intermediate routes of NO formation, but show limited effect on the NO-reburning route of NO destruction, therefore, resulting in an obvious NO reduction.     

Chromatographic separation of americium from europium using bis-2,6-(5,6,7,8-tetrahydro-5,9,9-trimethyl-5,8-methano-1,2,4-benzotriazin-3-yl) pyridine

The separation of americium(III) from europium(III) was achieved utilizing a bis-2,6-(5,6,7,8-tetrahydro-5,9,9-trimethyl-5,8-methano-1,2,4-benzotriazin-3-yl) pyridine (CA-BTP) chromatographic resin. The extraction chromatographic materials were prepared using various concentrations of CA-BTP. This new, hydrolytically stable extractant was impregnated on an inert polymeric support at 40% loading. The uptake of Am(III) and Eu(III) by this material from 0.1 to 4.0 M aqueous HNO₃ solutions was measured. The resulting dry weight distribution ratios, D _w , indicated a strong preference for Am(III) with little affinity for Eu(III). These results are similar to recently reported solvent extraction studies indicating a maximum uptake of Am(III) in the 0.5–1.0 M HNO₃ range. The resin preparation, performance, and characterization of the Am/Eu separation are reported herein.

     

Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation

We examine a method for computing the change in free energy with temperature of a crystalline solid. In the method, the free-energy difference between nearby temperatures is calculated via overlap-sampling free-energy perturbation with Bennett's optimization. Coupled to this is a harmonically targeted perturbation that displaces the atoms in a manner consistent with the temperature change, such that for a harmonic system, the free-energy difference would be recovered with no error. A series of such perturbations can be assembled to bridge larger gaps in temperature. We test this harmonically targeted temperature perturbation (HTTP) method through the application to the inverse-power soft potential, u(r)=ε(σ/r)(n), over a range of temperatures up to the melting condition. Three exponent values (n=12, 9, and 6) for the potential are studied with different crystal structures, specifically face-centered cubic (fcc), body-centered cubic (bcc), and hexagonal close packing. Absolute free energies (classical only) for each system are obtained by implementing the series to near-zero temperature, where the harmonic model becomes very accurate. The HTTP method is shown to provide very precise results, with errors in the free energy smaller than two parts in 10(5). An analysis of the thermodynamic stability of the various structures in the infinite-system limit confirms previous findings. In particular, for n=12 and 9, the fcc structure is stable for all temperatures up to melting, and for n=6, the bcc crystal becomes stable relative to fcc for temperatures above kT/ε=0.802±0.001. The effects of vacancies and other defects are not considered in the analysis.