Ab initio study of substituent effects in the interactions of dimethyl ether with aromatic rings

Ab initio calculations have been used to investigate the interaction energies of dimers of dimethyl ether with benzene, hexafluorobenzene, and several monosubstituted benzenes. The potential energy curves were explored at the MP2/aug-cc-pVDZ level for two basic configurations of the dimers, one in which the oxygen atom of the dimethyl ether was pointed towards the aromatic ring and the other in which the oxygen atom was pointed away from the aromatic ring. Once the optimum intermolecular distances between the dimethyl and the aromatic ring had been determined for each of the dimers in both configurations at the MP2/aug-cc-pVDZ level, single point energy calculations were performed at the MP2/aug-cc-pVTZ level. A CCSD(T) correction term to the energy was determined and this was combined with the MP2/aug-cc-pVTZ energies to estimate the CCSD(T)/aug-cc-pVTZ interaction energies of the dimers. The estimated CCSD(T)/aug-cc-pVTZ interaction energies are predicted to be attractive for all of the dimers in both configurations and dispersion interactions are found to be a large component of the stabilization of the dimers. For the dimers with the dimethyl ether oxygen pointing towards the aromatic ring, the strengths of interaction energies are found to increase as the aromatic ring becomes more electron deficient, while for the dimers with the dimethyl ether oxygen pointing away from the aromatic ring, they increase as the aromatic ring becomes more electron rich. In both cases, the trends can be explained in terms of the electrostatic potentials of the dimethyl ether and the aromatic rings.     

Generation of molecular diversity using a complexity-generating MCR-platform towards triazinane diones

Triazinane diones, readily generated by a recently reported multicomponent reaction, can be easily alkylated with various alkyl halides, allowing a wide variety of complexity-generating secondary reactions. Because of the high variability of the initial multicomponent reactions and the multiple possibilities for participation of substituents in the secondary reactions, a highly diverse set of complex products was obtained in short and efficient reaction sequences.     

12C+12C fusion reactions near the Gamow energy

The fusion reactions 12C(12C,alpha)20Ne and 12C(12C,p)23Na have been studied from E=2.10 to 4.75 MeV by gamma-ray spectroscopy using a C target with ultralow hydrogen contamination. The deduced astrophysical S(E)* factor exhibits new resonances at E< or =3.0 MeV, in particular, a strong resonance at E=2.14 MeV, which lies at the high-energy tail of the Gamow peak. The resonance increases the present nonresonant reaction rate of the alpha channel by a factor of 5 near T=8x10(8) K. Because of the resonance structure, extrapolation to the Gamow energy EG=1.5 MeV is quite uncertain. An experimental approach based on an underground accelerator placed in a salt mine in combination with a high efficiency detection setup could provide data over the full EG energy range.     

Simulating harmonic oscillator and electrical circuits: a didactical proposal

A Mathematica ^? package is described that uses simulations and animations to illustrate key concepts in harmonic oscillation and electric circuits for students not majoring in physics or mathematics. Students are not required to know the Mathematica^? environment: a user-friendly interface with buttons functionalities and on-line help allows immediate use of the application. Students who are familiar with the programming language have the opportunity to see the set up code that is used, and they can eventually customize it. The goal of the application presented is to enhance student insight, in the spirit of learning by experimentation.     

A Hydrodynamic Model for Covalent Semiconductors with Applications to GaN and SiC

In this paper we present a hydrodynamical model which, in principle, is able to describe charge transport in a generic compound semiconductor. The model makes use of an analytic approximation for the conduction bands. Energy dispersion relationships in the neighbors (valleys) of the lowest minima are, in fact, taken to be spherical, nonparabolic. The model considers the main scattering mechanisms in polar semiconductors, that is the acoustic, polar optical, intervalley non-polar optical phonon interactions and the ionized impurity scattering. Simulations are shown for the cases of bulk GaN and SiC.     

Investigation on the phase shifts of extinction and phase gratings in polymethyl methacrylate

The phase shifts of the extinction and refractive index gratings to the illumination pattern are revealed in doped polymethyl methacrylate （PMMA）. The dynamic process of these shifts is studied via two-wave coupling at 351 nm. It is shown that these shifts are from the strain and the shrinkage inside the sample and accompanied with the photo-repolymerization process during the building process of the holographic grating. Such shifts will cause obvious energy exchange between the two recording beams and enough attention should be paid to the nonlocal property of the holographic gratings of the material in the application.     

Mixing and entrainment in the near field of turbulent round jets

In this work, a methodology based on the analysis of single-camera, double-pulse PIV images is described and validated as a tool to characterize fiber-dispersed turbulent flows in large-scale facilities. The methodology consists of image pre-treatment (intensity adjustment, median filtering, threshold binarization and object identification by a recursive connection algorithm) and object-based phase discrimination used to generate two independent snapshots from one single image, one for the dispersed phase and one for the seeding. Snapshots are then processed to calculate the flow field using standard PIV techniques and to calculate fiber concentration and orientation statistics using an object-fitting procedure. The algorithm is tuned and validated by means of artificially generated images and proven to be robust against identified sources of error. The methodology is applied to experimental data collected from a fiber suspension in a turbulent pipe flow. Results show good qualitative agreement with experimental data from the literature and with in-house numerical data.