Quasiclassical trajectory study of the F + CH4 reaction dynamics on a dual-level interpolated potential energy surface

An ab initio interpolated potential energy surface (PES) for the F + CH4 reactive system has been constructed using the interpolation method of Collins and co-workers. The ab initio calculations have been performed using second-order M?ller-Plesset (MP2) perturbation theory to build the initial PES. Scaling all correlation (SAC) methodology has been employed to improve the ab initio calculations and to construct a dual-level PES. Using this PES, a detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations and internal energy distributions has been carried out for the F + CH4 and F + CD4 reactions and the theoretical results have been compared with the available experimental data.     

A single-camera technique for simultaneous measurement of large solid particles transported in rapid shallow channel flows

This paper describes a measurement technique that was successfully applied in a study of bed load transport of large spherical solid particles in a shallow and supercritical flow (Fr?=?2.59–3.17) down a steep slope. The experimental condition was characterized by the relatively large solid particle size compared to the flow depth (d _p /h?=?0.23–0.35), and compared to the tracer diameter (d _p /d _t ?≈?130). The technique incorporated particle image velocimetry and particle tracking velocimetry (PTV) to simultaneously measure the characteristics of the two phases. In order to detect true solid particles and to distinguish them from each other and the unwanted objects, a particle characterization (PCR) algorithm based on Hough transform was employed. The output from the PCR process was utilized for PTV, as well as to generate the corresponding tracer images for special needs. Validation tests have confirmed the pixel accuracy and high reliability of the combined technique. Experimental results obtained with the developed technique include flow velocities, particle velocities, and concentration. The analysis has shown that the particle concentration profile followed an exponential relationship of the form similar to that of Rouse’s profiles, despite the large d _p /h ratio. It also revealed the effect of phase interaction, as a low loading rate of light particles on the order of O(10^?3) could yield a noticeable slowdown in the streamwise fluid velocity.     

Synthesis of Jasminaldehyde by Solid-Liquid Phase Transfer Catalysis Without Solvent,Under Microwave Irradiation

α-n-amylcinnamaldehyde (jasminaldehyde) was obtained with 82 % yield by solid-liquid phase transfer catalysis without solvent within 3 days at room temperature. By use of domestic microwave irradiation, the same yield was obtained within 1 minute at a power of 600 W.     

Voltammetric characteristics and determination of clothianidin using a bismuth bulk annular band electrode regenerated in situ

Ionics - A new DP AdSV method was developed for the determination of the pesticide clothianidin (Clo) based on its nitro group reduction at the in situ renovated bismuth bulk annular band working...     

Perfect controlled joint remote state preparation independent of entanglement degree of the quantum channel

We construct a quantum circuit to produce a task-oriented partially entangled state and use it as the quantum channel for controlled joint remote state preparation. Unlike most previous works, where the parameters of the quantum channel are given to the receiver who can accomplish the task only probabilistically by consuming auxiliary resource, operation and measurement, here we give them to the supervisor. Thanks to the knowledge of the task-oriented quantum channel parameters, the supervisor can carry out proper complete projective measurement, which, combined with the feed-forward technique adapted by the preparers, not only much economizes (simplifies) the receiver's resource (operation) but also yields unit total success probability. Notably, such apparent perfection does not depend on the entanglement degree of the shared quantum channel. Our protocol is within the reach of current quantum technologies.     

Salt effect on molecular orientation at air/liquid methanol interface

The salt effects on molecular orientation at air/liquid methanol interface were investigated by the polarization-dependent sum frequency generation vibrational spectroscopy(SFG-VS). We clarified that the average tilting angle of the methyl group to be u = 308 58 at the air/pure methanol surface assuming a d-function orientational distribution. Upon the addition of 3 mol/L Na I, the methyl group tilts further away from the surface normal with a new u = 418 38. This orientational change does not explain the enhancement of the SFG-VS intensities when adding Na I, implying the number density of the methanol molecules with a net polar ordering in the surface region also changed with the Na I concentrations. These spectroscopic findings shed new light on the salt effects on the surfaces structures of the polar organic solutions. It was also shown that the accurate determination of the bulk refractive indices and Raman depolarization ratios for different salt concentrations is crucial to quantitatively interpret the SFG-VS data.     

Phase transitions and metastable states in TlGaSe2

The results of measurements of the dielectric constant of TlGaSe₂ in temperature range of successive phase transitions are presented. An anomaly in the temperature dependence of the real part of dielectric constant in TlGaSe₂ has been observed at about 242?K in addition to anomalies at 115, 108, and also near 65?K as reported in previous publications. The presence of temperature hysteresis effects in temperature interval between 115 and 242?K allowed making a conclusion about possible existence of an incommensurate phase in the mentioned temperature range. A model of succession of the structural phase transitions in TlGaSe₂ has been suggested.     

Charge carrier mobility,photovoltaic, and electroluminescent properties of anthracene‐based conjugated polymers bearing randomly distributed side chains

This article reports on the synthesis, characterization, and properties of various anthracene‐containing poly (p‐phenylene‐ethynylene)‐alt‐poly(p‐phenylene‐vinylene) (PPE‐PPV) polymers (AnE‐PVs) bearing statistical distributions of various side chains. Primarily, the ratio of linear octyloxy and branched 2‐ethylhexyloxy side chains at the poly(p‐phenylene vinylene) (PPV) parts was varied, leading to the polymers stat, stat1, and stat2. Furthermore, polymers also containing asymmetric substituted PPV and poly(p‐phenylene ethynylene) units (bearing methoxy and 2‐ethylhexyloxy side chains) were prepared yielding stat3, stat4, and stat5. These materials exhibit a broad variation in their photovoltaic properties. It is once more shown that side chains and their distribution can crucially affect the photovoltaic device performance. The introduction of units with asymmetric substitution into these systems seems to be harmful for their utilization in photovoltaic applications. Organic field‐effect transistors were fabricated to investigate hole mobilities in these new materials. Large variance was observed, falling in the range of almost two orders of magnitude, indicating rather different π–π stacking behavior of the polymer backbones owing to side‐chain modifications. Moreover, a selection of the new polymeric systems was investigated regarding their potential for light‐emitting diode (LED) applications. Polymer LEDs using the polymers AnE‐PVstat, ‐stat3, ‐stat4, and ‐stat5, as the active layer showed turn‐on voltage of ～2 V and exhibited red light emission. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012