Energy transfer in hyperthermal Xe-graphite surface scattering

The scattering of a hyperthermal Xe from a graphite (0001) surface has been studied using a molecular beam-surface scattering technique and molecular dynamics (MD) simulations. The angular and velocity distributions of scattered Xe atoms were measured at incidence energies from 0.45 to 3.5 eV, three incidence angles of 15°, 35° and 60° and the surface temperatures of 300 K and 550 K. The observed time-of-flight spectra exhibit a sharp velocity distribution with only one velocity component, which is ascribed to the direct inelastic scattering process. The angle-resolved energy ratios of the mean final translational energy over the mean incidence energy E_f/E_i agree well with those predicted based on the assumption of the conservation of the momentum parallel to the surface. The Hard-Cube model, where the mass of the cube is approximately 310 u, has reproduced the angle-resolved flux distributions of scattered Xe atoms. In the Hard-Cube model almost 80% of the normal component of the incidence translational energy is found to be lost in collision. The MD simulations reproduce well the experimental results by using the Brenner potential for intralayer C atoms and a Lennard-Jones potential for interlayer C–C pair interactions.     

Minkowski’s Second Theorem over a Simple Algebra

We generalize the notion of successive minima, Minkowski’s second theorem and Siegel’s lemma to a free module over a simple algebra whose center is a global field.     

Hartree–Fock and density functional theory calculations for the reaction mechanism of nitric oxide reductase cytochrome P450nor from Fusarium oxysporum

A reaction mechanism of a nitric oxide reductase, cytochrome P450nor (P450nor) from Fusarium oxysporum, was clarified by using Density functional theory and Hartree–Fock calculations. In this reaction mechanism, molecular orbital (MO) analysis revealed that the NO ligand dissociates from the heme iron immediately after one-electron reduction by NADH, and MO energy analysis revealed that NADH acts as a one-electron reducer, not as a two-electron reducer, and that NADH has a pivotal role different from other one-electron reducers. The role of NADH is to act as a double one-electron donor (i.e. one-electron transfer occurring twice) and to combine with the NO⁻ molecule by charge recombination reaction. Our quantum chemical calculations indicated that all reactions occurring in the heme pocket are too fast to become rate-limiting. Therefore, the rate-limiting steps in the proposed reaction mechanism are the process of capturing NO and NADH into the heme pocket and the process of expelling a product generated in the heme pocket. Kinetics of these processes was discussed based on large-amplitude vibration, which helps capturing and expelling processes in a widely opened heme pocket of P450nor. The reaction mechanism proposed here well explains published experimental data.     

Numerical analysis on blast furnace performance with novel feed material by multi-dimensional simulator based on multi-fluid theory

Multi-dimensional blast furnace operation simulator based on multi-fluid theory and reaction kinetics is applied to the novel operations of blast furnace. The effective use of carbon composite agglomerates (CCB) in blast furnace is expected to have several advantages to improve furnace efficiency. In this study, mathematical expression of reduction behavior of CCB was introduced into the blast furnace simulator and the effect of charging CCB to blast furnace and accompanying temperature lowering were numerically examined. The calculation results showed the increase in productivity and decrease in reducing agent rate with CCB charging while reduction of iron-bearing materials was retarded due to temperature decrease in stack region. Thermal analysis revealed that this improvement of heat efficiency is caused by the decrease in heat requirements for solution loss, sinter reduction and silicon transfer reactions, heat outflow by top gas and wall heat transfer.     

Frequency-dependent changes in absolute hearing threshold caused by perception of a previous sound

This study investigated effects of a previous sound presentation at the absolute threshold of hearing. Changes in threshold were measured when a pure tone at 60 dB SPL preceded a test tone in the contra- or ipsilateral ear. When the previous and test sounds both had the same frequency of 500 Hz, threshold decreased approximately 2 dB in the contralateral ear, and increased slightly in the ipsilateral ear. On the other hand, when the frequency of the previous sound differed from that of the test sound, the threshold was decreased slightly in the ipsilateral ear.     

Fermi-surface reconstruction without breakdown of Kondo screening at the quantum critical point

Motivated by recent Hall-effect experiment in YbRh(2)Si(2), we study ground state properties of a Kondo lattice model in a two-dimensional square lattice using variational Monte Carlo method. We show that there are two types of phase transition, an antiferromagnetic transition and a topological one (Fermi-surface reconstruction). In a wide region of parameters, these two transitions occur simultaneously without the breakdown of Kondo screening, accompanied by a discontinuous change of the Hall coefficient. This result is consistent with the experiment and gives a novel theoretical picture for the quantum critical point in heavy-fermion systems.     

Integrability, stability, and adiabaticity in nonlinear stimulated Raman adiabatic passage

We study the dynamics of a two-color photoassociation of atoms into diatomic molecules via nonlinear stimulated Raman adiabatic passage process. The system has a famous counterpart in (linear) quantum mechanics, and has been discussed recently in the context of generalizing the quantum adiabatic theorem to nonlinear systems. Here we use another approach to study adiabaticity and stability in the system: we apply methods of classical Hamiltonian dynamics. We find nonlinear dynamical instabilities, cases of complete integrability, and improved conditions of adiabaticity.     

Vibrational properties of hexagonal boron nitride: inelastic X-ray scattering and ab initio calculations

The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations show an outstanding agreement and reconcile the controversies raised by recent experimental data obtained by electron-energy loss spectroscopy and second-order Raman scattering.