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21.
Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO2(111) support. Significant electron transfer from the Pt particle to the CeO2(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO2 surface is a main reason for the strong interaction of the Pt particle and CeO2(111) support. 相似文献
22.
Embeddings of the CAR (canonical anticommutation relations) algebra of fermions into the Cuntz algebra ?2 (or ?2
d
more generally) are presented by using recursive constructions. As a typical example, an embedding of CAR onto the U(1)-invariant subalgebra of ?2 is constructed explicitly. Generalizing this construction to the case of ?2
p
, an embedding of CAR onto the U(1)-invariant subalgebra of ?2
p
is obtained. Restricting a permutation representation of the Cuntz algebra, we obtain the Fock representation of CAR. We
apply the results to embed the algebra of parafermions of order p into ?2
p
according to Green's ansatz.
Received: 3 September 2001 / Accepted: 19 January 2002 相似文献
23.
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25.
The positron annihilation lifetime method (PAL) has been applied to study the characteristics of polyethylenes (PEs) at low temperatures between 273 and 100 K. It has been found that the intensity (I
3) of the long-lived component of positronium (Ps) showed an increase in non-annealed PE and annealed PE in vacuo. However, PAL in PEs annealed in an atmosphere containing oxygen did not show such an increase. It has been indicated that the latter effect is due to formation of carbonyl groups through oxidation during the annealing. 相似文献
26.
Akira Shimazu Tukasa Miyazaki Shigeru Katayama Yasuo Ito 《Journal of Polymer Science.Polymer Physics》2003,41(3):308-318
The ortho‐positronium (o‐Ps) lifetime τ3 and its intensity I3 in various fluorinated polyimides were determined by the positron annihilation technique and were studied with the spin–lattice relaxation time T1 and the propylene permeability, solubility, diffusivity, and permselectivity for propylene/propane in them. τ3, I3, and the distribution of τ3 changed when the bulky moieties in the polyimides were changed. The polyimides, having both large τ3 and I3 values, exhibited a short T1 and a high permeability with a low permselectivity. The propylene permeability and diffusivity were exponentially correlated with the product of I3 and the average free‐volume hole size estimated from τ3. In highly plasticized states induced by the sorption of propylene, the permeability increased with the propylene pressure in excellent agreement with the change in the free‐volume hole properties probed by o‐Ps. The large and broad distribution of the free‐volume holes and increased local chain mobility for the 2,2‐bis(3,4‐decarboxyphenyl) hexafluoropropane dianhydride‐based polyimides are thought to be important physical properties for promoting penetrant‐induced plasticization. These results suggest that o‐Ps is a powerful probe of not only the free‐volume holes but also the corresponding permeation mechanism and penetrant‐induced plasticization phenomenon. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 308–318, 2003 相似文献
27.
Mitsunori Oda Yosuke Fukuchi Satoshi Ito Nguyen Chung Thanh Shigeyasu Kuroda 《Tetrahedron letters》2007,48(52):9159-9162
Reactions of pyrrolidine with 2 equiv of aldehydes without any catalyst in a pressurized vessel at 140–200 °C yielded 1,3-disubstituted pyrroles. -Branched aldehydes gave fairly good yields of the corresponding products by this method, which provides a facile non-oxidative procedure for synthesizing 1,3-dialkylpyrroles from inexpensive pyrrolidine and aldehydes. 相似文献
28.
Takanari Yasui Takeshi Ohtsuka Tetsu Suzuki Shigeki Okajima Kazuya Nakayama Mitsuru Tomioka Katsuhiro Kamimura Takeo Namekata Hiroaki Minamide Hiromasa Ito 《International Journal of Infrared and Millimeter Waves》2006,27(2):199-210
A new, wide-band, high-speed and high-sensitivity THz detector has been developed. The prototype detector consists of a parabolic
cylindrical mirror, a long wire antenna and a Schottky barrier diode. Direct detection measurements have shown a stable sensitivity
of 150 ± 50 V/W for 1–2 THz without any adjustments. The long wire antenna was fixed at the focus of parabolic cylindrical
mirror then it has been realized less operation steps, easy coupling to the external THz signals and a dramatic enhancement
in the practicality of this system. The optically polished mirror and frosted surface one showed comparable sensitivities,
thus easy polishing and less cost mirror fabrication can be applied for this system. The radiation pattern showed a maximum
radiation angle of approximately 23° with its dominant main lobe, which was attributed to the wire antenna character and confirmed
good agreements with classical antenna theory. 相似文献
29.
Mitsuru Ueda Tetsuya Abe Mitsuo Oda 《Journal of polymer science. Part A, Polymer chemistry》1992,30(9):1993-1998
Aromatic poly(thioether ketone)s were prepared by the direct polycondensation of aromatic dicarboxylic acids with aryl compounds containing ether or sulfide structures using phosphorus pentoxide/methanesulfonic acid (PPMA) as a condensing agent and solvent. Polycondensation proceeded smoothly and produced aromatic poly(thioether ketone)s with inherent viscosities up to 0.73 dL/g. The synthesis of substituted aryl ketones by the reaction of substituted benzoic acids with aryl compounds in PMMA was studied in detail to demonstrate the feasibility of the reaction for polymer formation. The thermogravimetry of the aromatic poly(thioether ketone)s showed a 10% weight loss in air and nitrogen at around 450 and 460°C, respectively. © 1992 John Wiley & Sons, Inc. 相似文献
30.
1,3-Di-tert-butylazulene reacted with highly electrophilic trifluoromethanesulfonate of N-containing heterocycles to give 5-(dihydroheteroaryl)azulene derivatives in good yield and treatment of the 5-(dihydroheteroaryl)azulene derivatives with KOH afforded 5-(heteroaryl)azulenes in excellent yield. 相似文献