Giant magnetoelastic effect at the opening of a spin-gap in Ba3BiIr2O9

As compared to 3d (first-row) transition metals, the 4d and 5d transition metals have much more diffuse valence orbitals. Quantum cooperative phenomena that arise due to changes in the way these orbitals overlap and interact, such as magnetoelasticity, are correspondingly rare in 4d and 5d compounds. Here, we show that the 6H-perovskite Ba(3)BiIr(2)O(9), which contains 5d Ir(4+) (S = 1/2) dimerized into isolated face-sharing Ir(2)O(9) bioctahedra, exhibits a giant magnetoelastic effect, the largest of any known 5d compound, associated with the opening of a spin-gap at T* = 74 K. The resulting first-order transition is characterized by a remarkable 4% increase in Ir-Ir distance and 1% negative thermal volume expansion. The transition is driven by a dramatic change in the interactions among Ir 5d orbitals, and represents a crossover between two very different, competing, ground states: one that optimizes direct Ir-Ir bonding (at high temperature), and one that optimizes Ir-O-Ir magnetic superexchange (at low temperature).     

Validation of a microsimulation of the Port of Dover

Modelling and simulating the traffic of heavily used but secure environments such as seaports and airports are of increasing importance. Errors made when simulating these environments can have long standing economic, social and environmental implications. This article discusses issues and problems that may arise when designing a simulation strategy. Data for the Port is presented, methods for lightweight vehicle assessment that can be used to calibrate and validate simulations are also discussed along with a diagnosis of overcalibration issues. We show that decisions about where the intelligence lies in a system has important repercussions for the reliability of system statistics. Finally, conclusions are drawn about how microsimulations can be moved forward as a robust planning tool for the 21st century.     

On whether azimuthal isotropy and alongshelf translational invariance are present in low-frequency acoustic propagation along the New Jersey shelfbreak

To understand the issues associated with the presence (or lack) of azimuthal isotropy and horizontal (along isobath) invariance of low-frequency (center frequencies of 600 Hz and 900 Hz) acoustic propagation in a shelfbreak environment, a series of experiments were conducted under the Autonomous Wide-Aperture Cluster for Surveillance component of the Shallow Water 2006 experiment. Transmission loss data reported here were from two mobile acoustic sources executing (nearly) circular tracks transmitting to sonobuoy receivers in the circle centers, and from one 12.5 km alongshelf acoustic track. The circle radii were 7.5 km. Data are from September 8, 2006. Details of the acoustic and environmental measurements are presented. Simple analytic and computer models are used to assess the variability expected due to the ocean and seabed conditions encountered. A comparison of model results and data is made, which shows preliminary consistency between the data and the models, but also points towards further work that should be undertaken specifically in enlarging the range and frequency parameter space, and in looking at integrated transmission loss.     

A new and useful method for the macrocyclization of linear peptides

A new and useful procedure for the macrocyclization of linear peptides is described. The natural amino acid side chains of tyrosine (phenol), lysine (alkylamine), and histidine (imidazole) react in an intramolecular fashion with a pendent pyridine-N-oxide-carboxamide, which is selectively activated by the phosphonium salt, PyBroP. The reaction is mild, rapid, and efficient with a potentially large substrate scope. Multiple examples are provided with full characterization and analyses, including a novel aza-variant of the C-O-D ring system of vancomycin.     

Coexistence of spin glass and antiferromagnetic orders in Ba3Fe2.15W0.85O8.72

Ba(3)Fe(2.15)W(0.85)O(8.72) has been grown as large single crystals using the floating-zone method, permitting very precise characterization of the nuclear and magnetic structures by neutron and synchrotron diffraction methods. The results of our structural investigation are combined with dc and ac magnetization and heat capacity measurements to give an unusually complete and detailed picture of a complex magnetic system. The compound crystallizes in the hexagonal perovskite structure (space group P6(3)/mmc) and reveals antiferromagnetic order below T(N) = 290 K. Frequency-dependent ac susceptibility and the presence of magnetic viscosity suggest the onset of a spin glass component in this material below T(f) = 60 K. These findings are discussed on the basis of detailed analysis of the crystalo-chemical properties, supported by ab initio (density functional theory) calculations.     

Floer cohomology and geometric composition of Lagrangian correspondences

We prove an isomorphism of Floer cohomologies under geometric composition of Lagrangian correspondences in exact and monotone settings.     

Phonon-assisted optical absorption in silicon from first principles

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.     

A moving medium formulation for prediction of propeller noise at incidence

This paper presents a time domain formulation for the sound field radiated by moving bodies in a uniform steady flow with arbitrary orientation. The aim is to provide a formulation for prediction of noise from body so that effects of crossflow on a propeller can be modeled in the time domain. An established theory of noise generation by a moving source is combined with the moving medium Green's function for derivation of the formulation. A formula with Doppler factor is developed because it is more easily interpreted and is more helpful in examining the physic of systems. Based on the technique presented, the source of asymmetry of the sound field can be explained in terms of physics of a moving source. It is shown that the derived formulation can be interpreted as an extension of formulation 1 and 1A of Farassat based on the Ffowcs Williams and Hawkings (FW–H) equation for moving medium problems. Computational results for a stationary monopole and dipole point source in moving medium, a rotating point force in crossflow, a model of helicopter blade at incidence and a propeller case with subsonic tips at incidence verify the formulation.