Meson production in p + d reactions

Total and differential cross sections for the reactions p + d → ³He + m ⁰ with m=π, η and p + d → ³H+π⁺ were measured with the GEM detector at COSY for beam momenta between threshold and the maximum of the corresponding baryon resonance. For both reactions a strong forward-backward asymmetry was found. The data were compared with model calculations. The aspect of isospin symmetry breaking is studied. Representing the GEM Collaboration     

“Buzz-saw” noise: Prediction of the rotor-alone pressure field

Public expectations of lower environmental noise levels, and increasingly stringent legislative limits on aircraft noise, result in noise being a critical technical issue in the development of jet engines. Noise at take-off, when the engines are at high-power operating conditions, is a key reference level for engine noise certification. “Buzz-saw” noise is the dominant fan tone noise from modern high-bypass-ratio turbofan aircraft engines during take-off. Rotor-alone tones are the key component of buzz-saw noise. The rotor-alone pressure field is cut-off at subsonic fan tip speeds; buzz-saw noise is associated with supersonic fan tip speeds, or equivalently, high power engine operating conditions. A recent series of papers has described new work concerning the prediction of buzz-saw noise. The prediction method is based on modelling the nonlinear propagation of one-dimensional sawtooth waveforms. A sawtooth waveform is a simplified representation of the rotor-alone pressure field. Previous validation of the prediction method focussed entirely on reproducing the spectral characteristics of buzz-saw noise; this was dictated at that time by the availability of spectral data only for comparison between measurement and prediction. In this paper, full validation of the method by comparing measurement and prediction of the rotor-alone pressure field is published for the first time. It is shown that results from the modelling based on a one-dimensional sawtooth waveform capture the essential features of the rotor-alone pressure field as it propagates upstream inside a hard-walled inlet duct. This verifies that predictions of the buzz-saw noise spectrum, which are in good agreement with the measured data, are based on a model which reproduces the key physics of the noise generation process. Validation results for the rotor-alone pressure field in an acoustically lined inlet duct are also shown. Comparisons of the measured and predicted rotor-alone pressure field are more difficult to interpret because the acoustic lining significantly modifies the sawtooth waveform, but there remains good agreement with the measured spectral data. The buzz-saw noise prediction code used to generate the simulations in this paper has been used by the Rolls–Royce Noise Department since 2004.     

A theoretical analysis of the excited states in 2-benzoylthiophene

The lower excited states of 2-benzoylthiophene have been studied using ab initio quantum chemical methods based on multiconfigurational wave functions. Six singlet and six triplet excited states have been characterized. The geometry has been optimized for the two lowest triplet states, which are responsible for the photoreactivity of the chromophore in the photosensitizing drug tiaprofenic acid. The T¹(π → π?) and T₂(n → π?) states have been found to be close in energy with the π → π? state slightly lower. The excited states have been characterized using density difference and spin density plots. The different photochemical behaviour of the two triplet states can be rationalized from the theoretical data.     

II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES

Results are presented from a theoretical study of the × ⁶Σ⁺, A ⁶Σ⁺ and ⁶Δ electronic states of CrH using multiconfiguration second-order perturbation theory in the multi-state formalism (MS-CASPT2). It is shown that the results for the spectroscopic constants and radiative lifetimes for the A state are in agreement with experiment and an earlier multireference configuration interaction study only if the two close lying × and A states are allowed to interact at a level of approximation that includes dynamic correlation.     

Properties of inhibitors of methane hydrate formation via molecular dynamics simulations

Within the framework of a proposed two-step mechanism for hydrate inhibition, the energy of binding of four inhibitor molecules (PEO, PVP, PVCap, and VIMA) to a hydrate surface is estimated with molecular dynamic simulations. One key feature of this proposed mechanism is that the binding of an inhibitor molecule to the surface of an ensuing hydrate crystal disrupts growth and therein crystallization. It is found through the molecular dynamic simulations that inhibitor molecules that experimentally exhibit better inhibition strength also have higher free energies of binding, an indirect confirmation of our proposed mechanism. Inhibitors increasing in effectiveness, PEO < PVP < PVCap < VIMA, have increasingly negative (exothermic) binding energies of -0.2 < -20.6 < -37.5 < -45.8 kcal/mol and binding free energies of increasing favorability (+0.4 approximately = +0.5 < -9.4 < -15.1 kcal/mol). Furthermore, the effect of an inhibitor molecule on the local liquid water structure under hydrate-forming conditions was examined and correlated to the experimental effectiveness of the inhibitors. Two molecular characteristics that lead to strongly binding inhibitors were found: (1) a charge distribution on the edge of the inhibitor that mimics the charge separation in the water molecules on the surface of the hydrate and (2) the congruence of the size of the inhibitor with respect to the available space at the hydrate-surface binding site. Equipped with this molecular-level understanding of the process of hydrate inhibition via low-dosage kinetic hydrate inhibitors we can design new, more effective inhibitor molecules.