First-principles molecular-dynamics calculations on chemical reactions and atomic structures induced by H radical impinging onto Si(001)2 x 1:H surface

Chemical reactions between hydrogen terminated Si(001)2 x 1 surface and impinging H radical are investigated by means of first-principles molecular-dynamics simulations. Reaction probabilities of abstraction of surface terminating H atom with H2 formation, adsorption onto Si surface and reflection of impinging H atom are analyzed with respect to the kinetic energy of incident H radical. The probabilities of abstraction and adsorption turn out to be ranging from 0.81 to 0.58 and from 0.19 to 0.42, respectively, while that of reflection almost zero. As initial kinetic energy of the impinging atom increases, the reaction probability of abstraction decreases and that of absorption increases. Metastable H-absorbed atomic configurations are also derived by optimizing the structures obtained in the impinging dynamics calculations. They are candidates of the so-called reservoir site which is a key to understand the unity hydrogen coverage observed after an exposure to gaseous H atom ambient despite existing residual vacant sites due to abstraction.     

Production of Solar-grade Silicon by Halidothermic Reduction of Silicon Tetrachloride

To develop a new production process for solar-grade Si, a fundamental study on halidothermic reduction based on the subhalide reduction of SiCl₄ by Al subchloride reductant was carried out at 1273 K (1000 °C). Aluminum subchloride reductant was produced by reacting AlCl₃ vapor with metallic Al. Silicon tetrachloride was reduced to Si in a gas-phase reaction by vapors of Al subchloride reductant. Silicon deposits produced in the halidothermic reduction were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), and X-ray fluorescence (XRF). The Al content in the Si deposits was no more than 0.5 at pct. The Si deposits have a fibrous or hexagonal columnar morphology with diameters ranging from 100 nm to several tens of microns. The reaction was discussed by comparison with the results of the conventional aluminothermic reduction of SiCl₄. Moreover, the halidothermic reduction reactions were analyzed from thermodynamical viewpoints. This study demonstrates the feasibility of a halidothermic reduction for producing solar-grade Si with high productivity.     

Prediction of vortex penetration depth at thermal stratification by cavity flow in a branch pipe with closed end (effect of heat radiation condition on temperature fluctuations)

In a branch pipe with one closed end, the cavity flow penetrates into the branch pipe from the main loop and a thermal boundary layer occurs because the cavity flow is a hot fluid, but heat removal causes a colder fluid in the branch pipe. This thermal stratification may affect the structural integrity. Therefore, a pipe design standard to suppress thermal fatigue should be established. The pipe design standard consists of the maximum penetration depth L_sv and the minimum penetration depth L_sh. In order to establish an evaluation method for L_sh, a visualization test and a temperature fluctuation test were carried out. A theoretical formula for thermal stratification was introduced from the heat balance model. Then the model was used to obtain an empirical equation from the map of fluid temperature fluctuation. This method can predict the vortex penetration depth by cavity flow in horizontal branch pipes. © 2006 Wiley Periodicals, Inc. Heat Trans Asian Res, 36(1):38–55, 2007; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/htj.20135     

Preparation of high purity metals for advanced devices

The purity is one of the essential factors of the materials for preparing well controlled materials and devices, because the existence of ppm or sub-ppm level impurities leads to a significant and sometimes critical influence on the material properties and devise performance. Since the development of high technology depends strongly on the availability of high purity metals required for fabricating a new functional device, and furthermore, the purity of commercial pure materials for exploratory material researches is insufficient, the purification process that meets any requirements should be developed. In this article, based on our experience, we will describe how to construct the purification process, purification methods, and the purification of iron as an example.     

Physicochemical properties of cross-linked poly-gamma-glutamic acid and its flocculating activity against kaolin suspension

Cross-linked poly-gamma-glutamic acid (C-L gamma-PGA) was prepared with gamma-PGA irradiated with gamma-ray at various kGy values. The physicochemical properties including viscosity and water absorption capacity were compared between C-L gamma-PGA and several typical flocculating agents. The viscosity of C-L gamma-PGA increased with the dose of gamma-irradiation, although the water absorption capacity of C-L gamma-PGA did not, which showed a maximum of 1005.6 ml/g at 20 kGy. Flocculating activity against kaolin suspension was not observed for any of the test compounds when used singly. However, the activity of C-L gamma-PGA markedly increased following the addition of polyaluminum chloride. The activity increased with temperature up to 80 degrees C and remained at 80 degrees C of heat pretreatment for 1 h, but did not at more than 50 degrees C of heat pretreatment for 24 h. The activity was also observed within a pH range of 4.5-10.0. Both the water absorption capacity and flocculating activity of C-L gamma-PGA decreased in parallel with increasing NaCl concentration, suggesting that the flocculating activity of C-L gamma-PGA was associated with its water absorption capacity, rather than viscosity. An investigation of the effects of various cations on the flocculating activity of C-L gamma-PGA showed that only trivalent cations had a synergistic effect. The mechanism of C-L gamma-PGA flocculating activity is discussed based on the results of preliminary experiments.     

Brexpiprazole Reduces 5-HT7 Receptor Function on Astroglial Transmission Systems

Several atypical antipsychotics exert mood-stabilising effects via the modulation of various monoamine receptors and intracellular signallings. Recent pharmacodynamic studies suggested that tripartite synaptic transmission can contribute to the pathophysiology of schizophrenia and mood disorders, their associated cognitive impairment, and several adverse reactions to atypical antipsychotics. Therefore, to explore the mechanisms underlying the antidepressive mood-stabilising and antipsychotic effects of brexpiprazole (Brex), we determined the effects of subchronic administration of therapeutically relevant concentrations/doses of Brex on the protein expression of 5-HT receptors, connexin43, cAMP levels, and intracellular signalling in cultured astrocytes and rat hypothalamus using ultra-high-pressure liquid chromatography with mass spectrometry and capillary immunoblotting systems. Subchronic administration of a therapeutically relevant concentration of Brex (300 nM) downregulated both 5-HT1A (5-HT1AR) and 5-HT7 (5-HT7R) receptors, in addition to phosphorylated Erk (pErk), without affecting phosphorylated Akt in the astroglial plasma membrane. Subchronic administration of 300 nM Brex decreased and increased phosphorylated AMPK and connexin43, respectively, in the astroglial cytosol fraction. A therapeutically relevant concentration of Brex acutely decreased the astroglial cAMP level, whereas, under the inhibition of 5-HT1AR, Brex did not affect astroglial cAMP levels. However, the 5-HT7R-agonist-induced increased astroglial cAMP level was inhibited by Brex. In contrast to the in vitro study, systemic subchronic administration of effective doses of Brex (3 and 10 mg/kg/day for 14 days) increased the cAMP level but did not affect phosphorylated AMPK in the rat hypothalamus. These results suggest several complicated pharmacological features of Brex. Partial 5-HT1AR agonistic action predominates in the low range of therapeutically relevant concentrations of Brex, whereas in the high range, 5-HT7R inverse agonist-like action is overlapped on the 5-HT1A agonistic action. These unique suppressive effects of Brex on 5-HT7R play important roles in the clinical features of Brex regarding its antidepressive mood-stabilising actions.     

An efficient algorithm for discovering frequent subgraphs

Over the years, frequent itemset discovery algorithms have been used to find interesting patterns in various application areas. However, as data mining techniques are being increasingly applied to nontraditional domains, existing frequent pattern discovery approaches cannot be used. This is because the transaction framework that is assumed by these algorithms cannot be used to effectively model the data sets in these domains. An alternate way of modeling the objects in these data sets is to represent them using graphs. Within that model, one way of formulating the frequent pattern discovery problem is that of discovering subgraphs that occur frequently over the entire set of graphs. We present a computationally efficient algorithm, called FSG, for finding all frequent subgraphs in large graph data sets. We experimentally evaluate the performance of FSG using a variety of real and synthetic data sets. Our results show that despite the underlying complexity associated with frequent subgraph discovery, FSG is effective in finding all frequently occurring subgraphs in data sets containing more than 200,000 graph transactions and scales linearly with respect to the size of the data set.