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101.
102.
Takeshi Ishikawa Yuji Mochizuki Shinji Amari Tatsuya Nakano Shigenori Tanaka Kiyoshi Tanaka 《Chemical physics letters》2008,463(1-3):189-194
We have developed a method named ‘fragment interaction analysis based on local MP2’ (abbreviated as FILM). This method enables us to decompose the interaction energy associated with dispersion interactions into contributions of localized occupied orbitals. In this study, the basis set dependence of the results derived from FILM was examined. The results suggested that the individual ratio of pair correlation energies of selected orbital pairs to the total dispersion interaction was almost independent of the basis set size. As an illustrative example, detailed analysis was performed on the human immunodeficiency virus type 1 protease complexed with lopinavir molecule. 相似文献
103.
104.
A series of cluster-based ruthenium zinc antimonides with a large unit cell were obtained. Their structures were solved by the single crystal X-ray diffraction methods. They crystallize in the cubic space group of Fm3?c (No. 226) with cell dimensions of 25.098(3), 24.355(3), 24.307(3), and 24.376(3) ? for Ru(26)Sb(24)Zn(67) (CA), Ru(13)Sb(12)Zn(83.4) (CB), Ru(13)Sb(6.29)Zn(91.56) (CC), and Ru(13)Sb(17.1)Zn(74.8) (CD), respectively. By all indications, compounds CA and CB are two phases showing pronounced distinctions regarding compositions, lattice parameters, thermal and transport properties, but they are not members of an extended solid solution. Compounds CB, CC, and CD are three members of a same solid solution. Topologically, these four compounds contain face-centered cubic packing of double-Mackay type clusters and (Sb(1-δ)Zn(δ))(24) snub cubes filled with highly disordered zinc aggregates, with or without glue atoms between them. Both phases CA and CB are diamagnetic. There is a difference of ~170 K between their thermally stable temperatures. CA exhibits rather low thermal conductivity with the value of ~0.9 W m(-1) K(-1) at room temperature, which is about one-third that of CB. The electrical resistivity of CB is almost temperature independent. The Seebeck coefficient of CB is small and negative, while that of CA exhibits a complicated temperature dependence and undergoes a transition from p- to n-type conduction around room temperature. 相似文献
105.
Ru Chen Yuezhen Bin Yumiko Nakano Naoko Kurata Masaru Matsuo 《Colloid and polymer science》2010,288(3):307-316
In an attempt to improve the mechanical property of polyethylene composite at high temperature, crosslinking of ultrahigh-molecular-weight
polyethylene (UHMWPE) and carbon fiber (CF) blends was carried out by using dicumyl peroxide (DCP). The specimens were prepared
by gelation/crystallization from solutions. The effect of chemical crosslinking on mechanical and electrical properties of
UHMWPE/CF blends with composition of 1/0, 1/0.25, and 1/1 (w/w) were investigated in detail. Electrical conductivity and thermal mechanical properties of the blends with the 1/1 composition
were greatly improved by incorporation of enough content of CF and adequate crosslinking network formation. Surprisingly,
the Young’s modulus of the 1/1 blend reached 20 GPa at room temperature (20 °C). On the other hand, heat treatment at 135 °C
played an important role for obtaining a high PTC effect for the UHMWPE-CF blend in which the PTC intensity reached 107. 相似文献
106.
Emi Evangelio Dr. Marie‐Laure Bonnet Dr. Miquel Cabañas Dr. Motohiro Nakano Dr. Jean‐Pascal Sutter Dr. Andrea Dei Prof. Vincent Robert Dr. Daniel Ruiz‐Molina Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(22):6666-6677
The different thermally induced intermolecular electron transfer (IET) processes that can take place in the series of complexes [M(Cat‐N‐BQ)(Cat‐N‐SQ)]/[M(Cat‐N‐BQ)2], for which M=Co ( 2 ), Fe ( 3 ) and Ni( 4 ), and Cat‐N‐BQ and Cat‐N‐SQ denote the mononegative (Cat‐N‐BQ?) or dinegative (Cat‐N‐SQ2?) radical forms of the tridentate Schiff‐base ligand 3,5‐di‐tert‐butyl‐1,2‐quinone‐1‐(2‐hydroxy‐3,5‐di‐tert‐butylphenyl)imine, have been studied by variable‐temperature UV/Vis and NMR spectroscopies. Depending on the metal ion, rather different behaviors are observed. Complex 2 has been found to be one of the few examples so far reported to exhibit the coexistence of two thermally induced electron transfer processes, ligand‐to‐metal (IETLM) and ligand‐to‐ligand (IETLL). IETLL was only found to take place in complex 3 , and no IET was observed for complex 4 . Such experimental studies have been combined with ab initio wavefunction‐based CASSCF/CASPT2 calculations. Such a strategy allows one to solicit selectively the speculated orbitals and to access the ground states and excited‐spin states, as well as charge‐transfer states giving additional information on the different IET processes. 相似文献
107.
Vossen A Seidl R Adachi I Aihara H Aushev T Balagura V Bartel W Bischofberger M Bondar A Bračko M Browder TE Chang MC Chen A Chen P Cheon BG Cho K Choi Y Eidelman S Feindt M Gaur V Gabyshev N Garmash A Golob B Perdekamp MG Haba J Hayasaka K Horii Y Hoshi Y Hou WS Hyun HJ Inami K Ishikawa A Iwabuchi M Iwasaki Y Iwashita T Joshi NJ Kichimi H Kim HO Kim MJ Ko BR Kumita T Lange JS Lee MJ Lee SH Leitgab M Li Y Liu C Liventsev D Louvot R McOnie S Miyata H Miyazaki Y Mizuk R Mohanty GB Nakano E 《Physical review letters》2011,107(7):072004
The interference fragmentation function translates the fragmentation of a quark with a transverse projection of the spin into an azimuthal asymmetry of two final-state hadrons. In e(+)e(-) annihilation the product of two interference fragmentation functions is measured. We report nonzero asymmetries for pairs of charge-ordered π(+)π(-) pairs, which indicate a significant interference fragmentation function in this channel. The results are obtained from a 672 fb(-1) data sample that contains 711 × 10(6) π(+)π(-) pairs and was collected at and near the Υ(4S) resonance, with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider. 相似文献
108.
F. Shimojo S. Ohmura A. Nakano R. K. Kalia P. Vashishta 《The European physical journal. Special topics》2011,196(1):53-63
A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics
simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory
(DFT). This scheme is applied to the thermite reaction at an Al/Fe2O3 interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip
mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target
system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes
hydrogen production in a low activation-barrier mechanism found in the simulations. 相似文献
109.
Nishizuka T Fujita Y Sato Y Nakano A Kakino A Ohshima S Kanda T Yoshimoto R Sawamura T 《Proceedings of the Japan Academy. Series B, Physical and biological sciences》2011,87(3):104-113
Lectin-like oxidized LDL receptor-1 (LOX-1) is an endothelial receptor for oxidized LDL (oxLDL) and plays multiple roles in the development of cardiovascular diseases. We screened more than 400 foodstuff extracts for identifying materials that inhibit oxLDL binding to LOX-1. Results showed that 52 extracts inhibited LOX-1 by more than 70% in cell-free assays. Subsequent cell-based assays revealed that a variety of foodstuffs known to be rich in procyanidins such as grape seed extracts and apple polyphenols, potently inhibited oxLDL uptake in Chinese hamster ovary (CHO) cells expressing LOX-1. Indeed, purified procyanidins significantly inhibited oxLDL binding to LOX-1 while other ingredients of apple polyphenols did not. Moreover, chronic administration of oligomeric procyanidins suppressed lipid accumulation in vascular wall in hypertensive rats fed with high fat diet. These results suggest that procyanidins are LOX-1 inhibitors and LOX-1 inhibition might be a possible underlying mechanism of the well-known vascular protective effects of red wine, the French Paradox. 相似文献
110.
A three-dimensional global model was used to obtain the solution of a thermal field within the entire furnace during a unidirectional solidification process of multicrystalline silicon with a square crucible. Then the thermal stress distribution in the silicon ingot was solved. Based on the solution of thermal stress, relaxation of stress and multiplication of dislocations were performed by using the Haasen–Alexander–Sumino model (HAS model). The influence of crucible constraint on stress levels and dislocations was investigated. It was found that the crucible constraint had significant influence on the thermal stresses and dislocations in the ingot. The results indicated that it is important to reduce the crucible constraint in order to relax thermal stresses and reduce dislocations in a silicon ingot during the solidification process. 相似文献