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961.
Molecular dynamics simulations of the CH3 interaction with Si(1 0 0) were performed using the Tersoff-Brenner potential. The H/C ratio obtained from the simulations is in agreement with available experimental data. The results show that H atoms preferentially react with Si. SiH is the dominant form of SiHx generated. The amount of hydrogen that reacts with silicon is essentially energy-independent. H atoms do not react with adsorbed carbon atoms. The presence of C-H bonds on the surface is due to molecular adsorption. 相似文献
962.
Domenico Finco 《Reports on Mathematical Physics》2007,59(3):379-388
We discuss the asymptotic wave function of a quantum system in ?3 composed by heavy and light particles, in the case where the light particles are in scattering states and no interaction is assumed among particles of the same kind. We first review a recent result concerning the case of K heavy and N light particles, where the one-particle potential acting on each heavy particle decays at infinity. Then we consider the case of one light particle interacting with a system of harmonic oscillators and prove the same kind of result following, with some modification, the proof of the previous case. A possible application to the analysis of the scattering of a light particle from condensed matter is also outlined. 相似文献
963.
In the strict sense, it is not very clear why with magnetic field increasing, the normal-superconductive (NS) transition becomes broad for Bi2Sr2CaCu2O8+δ(Bi2212) while the NS transitions are almost parallel for La1.93Sr0.07CuO4+δ(La214). In this paper, R-T relations are measured by the six-probe method. We propose a moving mechanism of the pancake vortex and vortex line for Bi2212. The theoretical curves fit the experiment data well. 相似文献
964.
Jaw-Yen Yang Tse-Yang Hsieh Yu-Hsin Shi Kun Xu 《Journal of computational physics》2007,227(2):967-982
A class of high-order kinetic flux vector splitting schemes are presented for solving ideal quantum gas dynamics based on quantum statistical mechanics. The collisionless quantum Boltzmann equation approach is adopted and both Bose–Einstein and Fermi–Dirac gases are considered. The formulas for the split flux vectors are derived based on the general three-dimensional distribution function in velocity space and formulas for lower dimensions can be directly deduced. General curvilinear coordinates are introduced to treat practical problems with general geometry. High-order accurate schemes using weighted essentially non-oscillatory methods are implemented. The resulting high resolution kinetic flux splitting schemes are tested for 1D shock tube flows and shock wave diffraction by a 2D wedge and by a circular cylinder in ideal quantum gases. Excellent results have been obtained for all examples computed. 相似文献
965.
The stability and convergence rate of coupled atomistic-continuum methods are studied analytically and numerically. These methods couple a continuum model with molecular dynamics through the exchange of boundary conditions in the continuum-particle overlapping region. Different coupling schemes, including velocity–velocity, flux–velocity, velocity–flux and flux–flux, are studied. It is found that the velocity–velocity and flux–velocity schemes are stable. The flux–flux scheme is weakly unstable. The stability of the velocity–flux scheme depends on the parameter Tc which is the length of the time interval between successive exchange of boundary conditions. It is stable when Tc is small and unstable when Tc is large. For steady-state problems, the flux–velocity scheme converges faster than the other coupling schemes. 相似文献
966.
采用嵌入原子方法的原子间相互作用势,利用分子动力学模拟方法研究了Au/Cu(111)和Ag/Cu (111)体系的异质外延结构特征以及外延岛形貌和应变释放的演化过程. 通过对比Au/Cu(111)和Ag/Cu (111)体系的异质外延结构及外延岛演化行为,揭示了导致Ag/Cu (111)体系中异质外延层形成Moiré结构的微观物理机理及其与外延体系的宏观物理特性之间的关系. 研究结果显示,外延岛原子与基体表面原子之间的界面结合强度是形成Moiré结构的重要因素,异质外延体系的界面结合强度取决于二者的合金熔解热. 当异质外延体系的合金熔解热为正值时,界面结合强度较弱,有利于Moiré结构的形成. 同时,外延岛原子之间的相互作用决定着外延岛的面内弛豫行为,对Moiré结构的形成有一定的影响. 外延岛的面内弛豫行为与外延层和基体之间的相对刚度有关,弹性模量较大的外延层具有较强的延展能力,对Moiré结构的形成有利. 此外,Moiré结构的形成与外延岛的尺度有关,主要是外延岛边界原子的钉扎作用对外延岛内原子弛豫行为的约束作用的影响. 相似文献
967.
968.
Room-temperature Ionic Liquids(ILs) have numerous unique properties that differ from those of conventional molecular solvents.Although the unique properties of ILs have been suggested to origin from their microscopic interionic interaction,detailed dynamics of interionic interaction of ILs has not been fully understood.Here,with the Femtosecond Optical Heterodyne-Detected Raman Induced Kerr Effect Spectroscopy(fs-OHD-RIKES),we measured the ultrafast dynamics of the interionic interaction of three typical im... 相似文献
969.
970.
Kazem Jeddi Nader Taheri Qazvini Seyed Hassan Jafari Hossein Ali Khonakdar Javad Seyfi Uta Reuter 《Journal of Polymer Science.Polymer Physics》2011,49(4):318-326
Polymer–silicate nanocomposites based on poly (ethylene oxide), PEO, poly(methyl methacrylate), PMMA, and sodium montmorillonite clay were fabricated and characterized to investigate the effect of nanolayered silicates on segmental dynamics of PEO/PMMA blends. X‐ray results indicate the formation of an exfoliated morphology in the nanocomposites. At low silicate contents, an enhancement in segmental dynamics of blend nanocomposites and also PEO, minor component in blend, is observed at temperature region below blend glass transition. This result can be attributed to the improvement of the confinement effect of rigid PMMA matrix on the PEO chains by introducing a low amount of layered silicates. On the other hand, at high silicate contents, an enhancement in segmental dynamics of blend nanocomposites and PEO is observed at temperature region above blend glass transition. This behavior could be interpreted based on the reduction of monomeric friction between two polymer components, which can facilitate segmental motions of blend components in nanocomposite systems. © 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011 相似文献