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191.
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194.
Zhigang Zhu Arunabhiram Chutia Hideyuki Tsuboi Nozomu Hatakeyama Hiromitsu Takaba Momoji Kubo 《Journal of Physics and Chemistry of Solids》2009,70(9):1248-258
A theoretical study on Ru-doped rutile SnO2(1 1 0) surface has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA-RPBE) level with a periodic supercell approach. Electronic structure analysis was performed based on the band structure and partial density of states. The results provide evidence that the electronic structures of SnO2(1 1 0) surface are modified by the surface Ru dopant, in which Ru 4d orbital are located at the edge of the band gap region. It is demonstrated that molecular oxygen adsorption characteristics on stoichiometric SnO2(1 1 0) surface are changed from endothermic to exothermic due to the existence of surface Ru dopant. The dissociative adsorption of molecular oxygen on the Ru5c/SnO2(1 1 0) surface is exothermic, which indicates that Ru could act as an active site to increase the oxygen atom species on SnO2(1 1 0) surface. Our present study reveals that the Ru dopant on surface is playing both electronic and chemical role in promoting the SnO2 gas-sensing property. 相似文献
195.
Isotropic and anisotropic magnetizabilities for noble gas atoms and a series of singlet and triplet molecules were calculated using the second‐order Douglas‐Kroll‐Hess (DKH2) Hamiltonian containing the vector potential A and in part using second‐order generalized unrestricted Møller‐Plesset (GUMP2) theory. The DKH2 Hamiltonian was resolved into three parts (spin‐free terms, spin‐dependent terms, and magnetic perturbation terms), and the magnetizabilities were decomposed into diamagnetic and paramagnetic terms to investigate the relativistic and electron‐correlation effects in detail. For Ne, Kr, and Xe, the calculated magnetizabilities approached the experimental values, once relativistic and electron‐correlation effects were included. For the IF molecule, the magnetizability was strongly affected by the spin‐orbit interaction, and the total relativistic contribution amounted to 22%. For group 17, 16, 15, and 14 hydrides, the calculated relativistic effects were small (less than 3%), and trends were observed in relativistic and electron‐correlation effects across groups and periods. The magnetizability anisotropies of triplet molecules were generally larger than those of similar singlet molecules. The so‐called relativistic‐correlation interference for the magnetizabilities computed using the relativistic GUMP2 method can be neglected for the molecules evaluated, with exception of triplet SbH. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 相似文献
196.
Makoto Yoshimoto Hideyuki Sakamoto Hiroshi Shirakami 《Colloids and surfaces. B, Biointerfaces》2009,69(2):281-287
Tetrameric bovine liver catalase (BLC) is unstable because of its dissociation into subunits at low enzyme concentrations and the conformational change of the subunits at high temperatures. In this work, for stabilization of BLC, the enzyme was covalently conjugated with liposome membranes composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), cholesterol and 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-glutaryl (NGPE). The NGPE, which was responsible for the BLC/membrane coupling, was altered from 0.05 to 0.2 in its liposomal mole fraction fG. The catalase-conjugated liposome (CCL) with fG of 0.15 showed the maximum number of the conjugated BLC molecules of 28 per liposome. The reactivity of CCLs to H2O2 was as high as that of free BLC at 25 °C in Tris–HCl buffer of pH 7.4. Among the CCLs, the catalyst with fG of 0.15 was the most stable at 55 °C in its enzyme activity in the buffer because the appropriate number of BLC/liposome covalent bonding prevented the dissociation-induced enzyme deactivation. Furthermore, the CCL showed much higher stability at 55 °C than the free BLC/enzyme-free liposome mixture and free BLC at the low BLC concentration of 340 ng/mL. This was because BLC in the CCL was located in the vicinity of the host membrane regardless of the catalyst concentration, which could induce the effective stabilization effect of the membrane on the enzyme tertiary structure as indicated by the intrinsic tryptophan fluorescence analysis. The results obtained demonstrate the high structural stability of BLC in the CCL system, which was derived from the covalent bonding and interaction between BLC and liposomes. 相似文献
197.
A chelate resin immobilizing carboxymethylated pentaethylenehexamine (CM-PEHA resin) was prepared, and the potential for the separation and preconcentration of trace elements in water samples was evaluated through the adsorption/elution test for 62 elements. The CM-PEHA resin could quantitatively recover various elements, including Ag, Cd, Co, Cu, Fe, Ni, Pb, Ti, U, and Zn, and rare earth elements over a wide pH range, and also Mn at pH above 5 and V and Mo at pH below 7. This resin could also effectively remove major elements, such as alkali and alkaline earth elements, under acidic and neutral conditions. Solid phase extraction using the CM-PEHA resin was applicable to the determination of 10 trace elements, Cd, Co, Cu, Fe, Mn, Mo, Ni, Pb, V, and Zn, in certified reference materials (EnviroMAT EU-L-1 wastewater and ES-L-1 ground water) and treated wastewater and all elements except for Mn in surface seawater using inductively coupled plasma atomic emission spectrometry. The detection limits, defined as 3 times the standard deviation for the procedural blank using 500 mL of purified water (50-fold preconcentration, n = 8), ranged from 0.003 μg L−1 (Mn) to 0.28 μg L−1 (Zn) as the concentration in 500 mL of solution. 相似文献
198.
Kenichiro Todoroki Hidemichi Etoh Hideyuki Yoshida Hitoshi Nohta Masatoshi Yamaguchi 《Analytical and bioanalytical chemistry》2009,394(1):321-327
We have developed a novel pre-column fluorescence derivatization reagent for amines, F-trap pyrene. This reagent comprises
a fluorescent pyrene moiety, an amine-reactive Marshall linker, and a fluorophilic perfluoroalkyl group known as fluorous
tag. When the reagent reacts with aliphatic amines and amino acids to give fluorescent derivatives, the fluorous tag in the
reagent is eliminated simultaneously. Therefore, excess unreacted reagents in the derivatization reaction solution still have
the fluorous tag and could be removed by fluorous solid-phase extraction selectively before high-performance liquid chromatography
(HPLC) analysis. By using this reagent, 13 kinds of aliphatic amine (C2–C16) derivatives can be separated within 40 min by reversed-phase HPLC with gradient elution. In this chromatogram, unreacted
reagents peak at around 28 min, greatly decrease after fluorous solid-phase extraction, and do not interfere with the quantification
of each amine. The detection limits (S/N = 3) for examined aliphatic amines are 3.6–25 fmol per 20 μL injection. We have also applied this reagent successfully to
the amino acid analysis.
相似文献
Kenichiro TodorokiEmail: |
199.
Tomohiro Sago Tomokatsu Tokami Hideyuki Itagaki Nobuhide Ishihara Christina Canter Jean-Michel Guenet 《Macromolecular Symposia》2011,303(1):48-55
Summary: Gelation of syndiotactic poly(p-tert-butylstyrene) (sPTBS), a syndiotactic polystyrene (sPS) derivative having a larger side-chain group, was first examined with several solvents. The temperature-concentration phase diagram of sPTBS/trans-decalin gel clearly exhibited that sPTBS formed a polymer-solvent molecular compound with a ratio of 2.7 trans-decalin per one monomer unit. Our polarized fluorescence technique demonstrated that there appeared to exist more spacious free volume among sPTBS chains than sPS in a gel state. A cause determining the morphology of sPTBS with organic solvents was discussed in the present paper. 相似文献
200.
Hideyuki Takada Ushio Sumita Hui Jin 《Methodology and Computing in Applied Probability》2009,11(4):687-703
The stochastic volatility model of Heston (Rev Financ Stud 6:327–343, 1993) has been accepted by many practitioners for pricing various financial derivatives, because of its capability to explain
the smile curve of the implied volatility. While analytical results are available for pricing plain Vanilla European options
based on the Heston model, there hardly exist any closed form solutions for exotic options. The purpose of this paper is to
develop computational algorithms for evaluating the prices of such exotic options based on a bivariate birth-death approximation
approach. Given the underlying price process S
t
, the logarithmic process U
t
= logS
t
is first approximated by a birth-death process BUtB^U_t via moment matching. A second birth-death process BVtB^V_t is then constructed for approximating the stochastic volatility process V
t
through infinitesimal generator matching. Efficient numerical procedures are developed for capturing the dynamic behavior
of { BUt , BVt }\{ B^U_t , B^V_t \} . Consequently, the prices of any exotic options based on the Heston model can be computed as long as such prices are expressed
in terms of the joint distribution of { S
t
,V
t
} and the associated first passage times. As an example, the prices of down-and-out call options are evaluated explicitly,
demonstrating speed and fair accuracy of the proposed algorithms. 相似文献