Stability of charged metal clusters in the vicinity of an ionic charge

Stability of highly charged metal clusters in the electric field of an external ion is investigated with the classical liquid drop model. We study the optimum shape of the cluster which has a local minimum of the total energy, taking account of the effects of the surface charge polarization on the Coulomb energy and the cluster deformation on the surface energy. We find that the cluster deformation greatly affects the total energy of the system and that a cluster with a fissility larger than some critical value 0.7-0.8 can become unstable against deformation. We investigate the local competition between the Coulomb force and the surface tension at the cluster surface and show that the surface charge polarization which is induced by the external electric field significantly affects the shape of the cluster and its stability. Received 5 November 2002 / Received in final form 27 January 2003 Published online 11 March 2003 RID="a" ID="a"e-mail: hamada@konan-u.ac.jp     

Robustness to head misalignment of virtual sound imaging systems

When binaural sound signals are presented with two loudspeakers, the listener's ears are required to be in the relatively small region which is under control of the system. Misalignment of the head results in inaccurate synthesis of the binaural signals. Consequently, directional information associated with the acoustic signals is inaccurately reproduced. When the two loudspeakers are placed close together, the spatial rate of change of the generated sound field is much smaller than that generated by two loudspeakers spaced apart. Therefore, the performance of such a system is expected to be more robust to misalignment of the listener's head. Robustness of performance is investigated here with respect to head displacement in three translational and three rotational directions. A comparison is given between systems consisting of two loudspeakers either placed close together or spaced apart. The extent of effective control with head displacement and the resulting deterioration in directional information is investigated in the temporal and spectral domain by analyzing synthesized binaural signals. Subjective localization experiments are performed for cases in which notable differences in performance are expected from the previous analysis. It is shown that the system comprising two loudspeakers that are close together is very robust to misalignment of the listener's head.     

Rotational Analyses of Several Infrared Bands of NH(2)Cl

The high-resolution absorption spectra of several infrared bands of NH(2)Cl molecule have been observed and analyzed. Rotational lines of amino wagging and scissoring fundamental bands are split by about 0.2 cm(-1) through the amino inversion motion. The shape of the inversion potential and the barrier height are considered by comparing the results of the experimental observations and an ab initio MO calculation. The amino twisting band of amine molecule has been observed for the first time in the gas phase. The intensity of the transition seems to be induced through a Coriolis interaction with the intense amino wagging band. Copyright 2000 Academic Press.     

Ab initio materials design for transparent-conducting-oxide-based new-functional materials

Based upon ab initio electronic structure calculations for delafossite CuAlO₂ and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive p-type ZnO and CuAlO₂ by co-doping, (ii) high-efficiency thermoelectric power in CuAlO₂ (ZT>3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO₂ and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities. We also discuss the implementation of the self-interaction correction to our materials design method. PACS 61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d     

First-principles molecular dynamics simulation of biased electrode/solution interface

First-principles molecular dynamics simulations have been carried out for water in contact with Pt(1 1 1) surface. To apply negative bias potential to the water/Pt interface, excess electrons were added to our slab model using the recently developed computational scheme called “effective screening medium (ESM)”. Water molecules located away from the surface reoriented themselves to screen the electric field, but they responded differently near the surface. Water molecules nearest to the surface, forming a distinct layered structure with the hydrogen atom directed to the surface, increased the density with increasing field. On these bases, we discuss microscopic aspects of the electric double layer.     

Continuous flame oxidation in supercritical water

Abstract

Continuous flames have been observed in Supercritical water oxidation (scWO) of isopropyl alcohol (IPA), using a vertical continuous reactor with sapphire windows and a mixing nozzle. Two types of continuous flame were confirmed: the one was long pale blue colored and the other was red short cone shaped, changing blue to red at around air ratio 2.0. The flame was strongly influenced by IPA concentration, air ratio and design of the mixing nozzle. Results for decomposition of PA are presented for IPA concentrations ranging from 600 up to 28260 ppm as TOC and initial reactor temperatures, were mostly around 490°C, at 25 MPa. Decomposition rate at steady state was over 99.9%. Experimentally measured CO₂ and O₂ concentrations at the flue gas were in good agreement with theoretically calculated values. Even for low air ratio as 1.1, high decomposition rate without CO, NO, NO₂ was achieved.     

Determination of phosphorus in steel by the combined technique of laser induced breakdown spectrometry with laser induced fluorescence spectrometry

Laser induced breakdown spectrometry (LIBS) combined with laser induced fluorescence spectrometry (LIFS) has been applied for detection of trace-level phosphorus in steel. The plasma induced by irradiation of Nd:YAG laser pulse for ablation was illuminated by the 3rd harmonic of Ti:Sapphire laser tuned to one of the resonant lines for phosphorus in the wavelength region of 253–256 nm. An excitation line for phosphorus was selected to give the highest signal-to-noise ratio. Fluorescence signals, P213.62 and P214.91 nm, were observed with high selectivity at the contents as low as several tens µg g^− 1. Fluorescence intensities were in a good linear correlation with the contents. Fluorescence intensity ratio of a collisionally assisted line (213.62 nm) to a direct transition line (214.91 nm) was discussed in terms of the analytical conditions and experimental results were compared with a calculation based on rate equations. Since the fluorescence signal light in the wavelength range longer than 200 nm can be transmitted relatively easily, even through fiber optics of moderate length, LIBS/LIFS would be a versatile technique in on-site applications for the monitoring of phosphorus contents in steel.     

Crystal Structures of Mono-, Di-, and Tri(p-tert-butyl)-thiacalix[4]arenes: Dimeric Self-inclusion Behavior

X-Ray crystal structures of the mono-, di-, and tri(p-tert-butyl)-substituted thiacalix[4]arenes (TC4As; 1, 2, and 3, respectively) have beendetermined. TC4As 1–3 adopt a cone conformation and form dimeric self-inclusion units in such a manner that phenol moieties are inserted into the cavity of each molecule. In all the crystal structures of 1–3, lateralface-to-face interactions exist between the phenol rings that do not bear a tert-butyl substituent, and seemingly, this molecular assembly stabilizes the formation of self-inclusion. TC4As 1 and 2 adopt a cone conformation with C₂ symmetry, leading to the formation of rim-to-rim intermolecular hydrogenbonds so as to link the dimeric units up and down. On the other hand, 3 adopts a regular cone conformation with C₄ symmetry to form cyclic hydrogen bonds withinthe rim part of TC4A.     

Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies

Molecular Diversity - The discovery of potent STAT3 inhibitors has gained noteworthy impetus in the last decade. In line with this trend, considering the proven biological importance of...