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101.
Hiroshi Kozuka Toru Takagishi Hiromitsu Hamano Nobuhiko Kuroki 《Journal of polymer science. Part A, Polymer chemistry》1985,23(4):1243-1254
2-Hydroxyethyl methacrylate (HEMA)-N-vinyl-2-pyrrolidone (VPy) copolymers of various compositions have been prepared. The copolymers obtained were examined for their ability to bind a homologous series of methyl orange derivatives, methyl orange, ethyl orange, propyl orange, and butyl orange, at 5, 15, 25, and 35°C, respectively, in an aqueous solution. The first binding constants and the thermodynamic parameters that accompanied the binding were evaluated. The binding ability of the copolymer for the small cosolute was enhanced with an increase of the HEMA content in the copolymer. Moreover, a bell-shaped curve appeared in the binding of butyl orange by the copolymers having higher HEMA residues when the first binding constant was plotted as a function of temperature, whereas no such phenomenon was detected for the copolymers with less HEMA content or for the less hydrophobic dye, methyl orange, ethyl orange, or propyl orange. This peculiar temperature dependence of the first binding constant shows that the enthalpy of the binding varies from a positive (unfavorable) value below ca. 15°C to a negative (favorable) one above this temperature. This behavior can be accounted for in terms of more hydrophobic effects involved in the binding process. 相似文献
102.
Application of integrated computer simulation approach to solid surfaces and interfaces 总被引:2,自引:0,他引:2
Abhijit Chatterjee Momoji Kubo Kazuo Teraishi Hiromitsu Takaba Yasunori Oumi Akira Miyamoto 《Catalysis Surveys from Japan》1998,2(2):133-153
The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V2O5 catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development. 相似文献
103.
Calcineurin (CaN) is a eukaryotic serine/threonine protein phosphatase activated by both Ca2+ and calmodulin (CaM), including intrinsically disordered region (IDR). The region undergoes folding into an α‐helix form in the presence Ca2+‐loaded CaM. To sample the ordered structure of the IDR by conventional all atom model (AAM) molecular dynamics (MD) simulation, the IDR and Ca2+‐loaded CaM must be simultaneously treated. However, it is time‐consuming task because the coupled folding and binding should include repeated binding and dissociation. Then, in this study, we propose novel multi‐scale divide‐and‐conquer MD (MSDC‐MD), which combines AAM‐MD and coarse‐grained model MD (CGM‐MD). To speed up the conformation sampling, MSDC‐MD simulation first treats the IDR by CGM to sample conformations from wide conformation space; then, multiple AAM‐MD in a limited area is initiated using the resultant CGM conformation, which is reconstructed by homology modeling method. To investigate performance, we sampled the ordered conformation of the IDR using MSDC‐MD; the root‐mean‐square distance (RMSD) with respect to the experimental structure was 2.23 Å. 相似文献
104.
Hiromitsu Kozuka 《Journal of Sol-Gel Science and Technology》2011,57(3):231-232
Editorial Note
2009 ISGS life achievement award 相似文献105.
Hema Malani Huifeng Zhong Hideyuki Tsuboi Nozomu Hatakeyama Hiromitsu Takaba Carlos A. Del Carpio 《Applied Surface Science》2008,254(23):7608-7611
The ethylene/1-butene copolymerization using constrained geometry catalyst CpSiH2-NH-TiCl2 (CGC) was investigated by the density functional theory and molecular dynamics. Structures and energetics of reactants, π-complexes, transition states, and products during insertion of ethylene and 1-butene monomers into the catalytic reactive site of the CGC were investigated by the density functional theory (DFT) using the software Dmol3, while dynamics of atoms during copolymerization process was investigated by classical molecular dynamics (MD) using the New-Ryudo-CR program. The calculated results were compared with the available experimental and theoretical ones. It was found that the ethylene insertion into Ti-Me active species is energetically more favorable than the butene one and the 2,1-butene insertion is more favorable than 1,2-butene one. Once the initial ethylene insertion has taken place, the further ethylene insertion occurring with a less energy barrier, in good agreement with experimental findings. 相似文献
106.
The Hubbard model on the kagome lattice has highly degenerate ground states (the flat lowest band) in the corresponding single-electron problem and exhibits the so-called flat-band ferromagnetism in the many-electron ground states as was found by Mielke [J. Phys. A 24, L73 (1991)]]. Here we study the model obtained by adding extra hopping terms to the above model. The lowest single-electron band becomes dispersive, and there is no band gap between the lowest band and the other band. We prove that, at half filling of the lowest band, the ground states of this perturbed model remain saturated ferromagnetic if the lowest band is nearly flat. 相似文献
107.
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109.
As is well-known, there are two contrasting and fundamental models for simulating actual random processes with time series: a multiplication model and an addition model. In this letter, two explicit expressions of the probability density function for a non-stationary non-negative random process (a statistical Laguerre expansion type and a statistical Hermite expansion type) are derived from the above two fundamental viewpoints of modeling a time series, in relation to the statistical method described in a previous paper by the authors, in which the analysis was based on the use of a Hankel transform type characteristic function. The unified theory introduced in this previous paper can be obtained by a very simplified calculation as compared with that of the previous study, by the natural introduction of a random time series multiplication model. 相似文献
110.
Aimi N Kitajima M Yokoya M Takayama H Sakamoto S Yamaguchi K 《Chemical & pharmaceutical bulletin》2002,50(11):1528-1529
The fragmentation from beta-carboline-type monoterpenoid glucoindole alkaloids to harman, which is a hypothetical pathway to generate simple beta-carbolines, was actualized in the collision-induced dissociation in MS. 相似文献