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71.
二维多群辐射输运程序LARED-R-1的并行化 总被引:3,自引:2,他引:1
利用有向图描述数据依赖关系,应用已有的并行流水线通量扫描算法,实现基于非协调网格的二维辐射输运程序LARED-R-1的并行化.同时,采用消息缓冲技术提高并行程序的性能.经测试,对于典型的问题规模(100群、3800个网格单元、40个方向),在某并行机的64个和128个处理器上,并行程序分别获得80%和53%的并行效率. 相似文献
72.
Pierre Beaujean Lionel Sanguinet Vincent Rodriguez Frdric Castet Benoît Champagne 《Molecules (Basel, Switzerland)》2022,27(9)
This contribution employs quantum chemistry methods to describe the variations of the second nonlinear optical responses of molecular switches based on benzazolo-oxazolidine (BOX) units, connected by π-linkers, along their successive opening/closing. Under the fully closed forms, all of them display negligible first hyperpolarizability (β) values. When one BOX is opened, which is sketched as C→O, a push–pull π-conjugated segment is formed, having the potential to enhance β and to set the depolarization ratio (DR) to its one-dimensional-like value (DR = 5). This is observed when only one BOX is open, either for the monoBOX species (C→O) or for the diBOX (CC→CO) and triBOX (CCC→CCO) compounds, i.e., when the remaining BOXs stay closed. The next BOX openings have much different effects. For the diBOXs, the second opening (CO→OO) is associated with a decrease of β, and this decrease is tuned by controlling the conformation of the π-linker, i.e., the centrosymmetry of the whole compound because β vanishes in centrosymmetric compounds. For the triBOXs, the second opening gives rise to a Λ-shape compound, with a negligible change of β, but a decrease of the DR whereas, along the third opening, β remains similar and the DR decreases to the typical value of octupolar systems (DR = 1.5). 相似文献
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Crystal potentials are usually obtained through a combination of theoretical calculation and the fitting of crystal properties. Because of thermal expansion of the crystal, the equilibrium condition is not satisfied at all temperatures unless the crystal potential is made temperature-dependent. A quasiharmonic potential that satisfies the equilibrium condition at all temperatures is derived from KC1 and used to calculate temperature-dependent defect energies (at constant volume). Other thermodynamic defect parameters are then derived by combining these results with the experimental Gibbs energies. The temperature-dependence of these parameters is displayed. 相似文献
77.
H. KANAYAMA K. TOSHIGAMI Y. TASHIRO M. TABATA S. FUJIMA 《International Journal of Computational Fluid Dynamics》2013,27(1-2):155-162
An upwind finite element scheme for the incompressible viscous flow at a high Reynolds number was proposed by the fourth and fifth authors. The scheme has the potential to approximate the advection term in third-order accuracy. We apply it to a two-dimensional non-stationary analysis of airflows around an Automated Guided Vehicle (AGV), which starts with constant acceleration, runs at a constant speed and stops with constant deceleration. The results are at least qualitatively good and compatible with experimental ones. 相似文献
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J. Cuevas Q.E. Hoq H. Susanto P.G. Kevrekidis 《Physica D: Nonlinear Phenomena》2009,238(22):2216-2226
In the present work, we propose a new set of coherent structures that arise in nonlinear dynamical lattices with more than one component, namely interlaced solitons. In the anti-continuum limit of uncoupled sites, these are waveforms whose one component has support where the other component does not. We illustrate systematically how one can combine dynamically stable unary patterns to create stable ones for the binary case of two-components. For the one-dimensional setting, we provide a detailed theoretical analysis of the existence and stability of these waveforms, while in higher dimensions, where such analytical computations are far more involved, we resort to corresponding numerical computations. Lastly, we perform direct numerical simulations to showcase how these structures break up, when they are exponentially or oscillatorily unstable, to structures with a smaller number of participating sites. 相似文献