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921.
922.
The present communication reports a short history on the pseudo second order kinetic models previously reported for sorption systems. This present paper presents the information citing the original presentation of pseudo second order kinetic expression. 相似文献
923.
Tribochemistry of ZDDP in molecular orbital calculations 总被引:4,自引:1,他引:3
The molecular orbital parameters of zinc dialkyldithiophosphate (ZDDP) and several metal-atom-cluster models were calculated. The nature and the strength of the interactions between the ZDDP molecules and different metal surfaces are analysed and discussed with the use of frontier orbital theory. By comparing the highest occupied molecular orbital energy (EHOMO) and the lowest unoccupied molecular orbital energy (ELUMO) of the ZDDP and the atoms cluster models of Al6, Cu6, and Fe5, it is concluded that ZDDP behaves as an excellent boundary lubricant additive at the interface with iron. The derived molecular orbital parameters illustrate the advantages for tribochemistry studies. 相似文献
924.
Molecular dynamics simulations of 1,4-polybutadiene in bulk amorphous state were performed. Results were compared with the recent neutron spin-echo measurements. To investigate motional coherency the relaxation rates for the collective and self-motions, the collective and self-relaxation rates, were evaluated for the short and long time regimes of the normalized intermediate scattering functions. The scattering vector dependence of the collective relaxation rates estimated for both fast and slow processes indicated a minimum at scattering vector q = 1.5 Å−1, corresponding to the position of a peak in the static structure factor. The self-relaxation rates increased monotonously with q. A phenomenon known as de Gennes narrowing was reproduced well in the simulation and found to be originated from the inter-molecular correlation. The collective relaxation rate evaluated for fast process appeared to modulate around a peak of q = 2.9 Å−1, corresponding to the intra-molecular correlation. 相似文献
925.
According to earlier work, excited electronic states, despite their very small concentrations in wide-gap systems, might be involved in the initiation of energetic materials. To get further insight into the non-adiabatic electronic behaviour under intense mechanical perturbations, a simple approach is suggested, using finite clusters as models for materials. Preliminary calculations are carried out for isolated clusters undergoing vibrations. Electronic populations in excited states obtained from these simulations are much larger than expected on the basis of statistical mechanics. Therefore, an extension of the present scheme to the canonical NVT ensemble would be desirable. 相似文献
926.
应用巢式PCR和变性聚丙烯酰胺凝胶电泳放射自显影鉴定IT15基因(CAG)n串联重复序列拷贝数的技术,对40名正常中国人以及徐州和浙江两大亨廷顿氏病家系46名家庭成员进行了分析。结果表明,正常中国人IT15基因(CAG)n拷贝为16左右,而HD患者的突变基因(CAG)n拷贝数均大于40,两者之间不重叠。 相似文献
927.
928.
Molecular-dynamics simulations on ion-beam deposition of boron nitride are presented. A realistic Tersoff-like potential energy functional for boron nitride, which was specially fitted to ab initio-data, has been used. The impact of energetic boron and nitrogen atoms on a c-BN target is simulated with energies ranging from 10 to 600 eV. The structural analysis of the grown films shows that a loose, dominantly sp2-bonded structure arises at high ion flux. In no case the formation of a sp3-bonded phase is observed, but the obtained films partially reveal textured basal planes as found in experiment. Two different growth regimes are identified for ion energies above and below 100 eV. 相似文献
929.
Satoshi Hayakawa Chikara Ohtsuki Syuji Matsumoto Akiyoshi Osaka Yoshinari Miura 《Computational Materials Science》1998,9(3-4):337-342
Chemical states of fluorine in fluorosilicate glasses in the system MF2-MO-SiO2 (M = Ca, Sr and Ba; SiO2 content < 60 mol%) have been investigated by molecular dynamic (MD) simulations with a perfect ionic two-body potential. Comparison of the results with those derived by X-ray photoelectron spectra of the actual glasses demonstrates that MD simulations reproduce well the bonding states of fluorine in the systems as well as the formation of M-F clusters. The MD generated structure of imaginary glasses, or glasses not obtained by the conventional melt-quench technique, with 70 mol% SiO2 indicates that an acidic environment induces a greater amount of F---Si bonds. Their M-F pair correlation functions plotted against normalized M-F distances suggest that relative ion positions in the clusters are very similar. 相似文献
930.