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691.
692.
The melting curve of MgSiO分子动力学 MgSiO3钙钛矿 熔化温度 高压 melting temperature, molecular dynamics, high pressure Project supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01). 2005-01-12 5/8/2005 12:00:00 AM The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments. 相似文献
693.
In this paper, the structure of cubic CaTiO3 (001) surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy. 相似文献
694.
695.
696.
697.
We consider the M(t)/M(t)/m/m queue, where the arrival rate λ(t) and service rate μ(t) are arbitrary (smooth) functions of time. Letting pn(t) be the probability that n servers are occupied at time t (0≤ n≤ m, t > 0), we study this distribution asymptotically, for m→∞ with a comparably large arrival rate λ(t) = O(m) (with μ(t) = O(1)). We use singular perturbation techniques to solve the forward equation for pn(t) asymptotically. Particular attention is paid to computing the mean number of occupied servers and the blocking probability
pm(t). The analysis involves several different space-time ranges, as well as different initial conditions (we assume that at t = 0 exactly n0 servers are occupied, 0≤ n0≤ m). Numerical studies back up the asymptotic analysis.
AMS subject classification: 60K25,34E10
Supported in part by NSF grants DMS-99-71656 and DMS-02-02815 相似文献
698.
Riccardo Rosso André M. Sonnet Epifanio G. Virga 《Continuum Mechanics and Thermodynamics》2002,14(1):127-136
kinks created in a biological membrane by the interaction with a movable bead. We arrive at the evolution equations for both the
bead and the membrane, whence we conclude that the force exerted on the bead by a fixed membrane points in the direction along
which the curvature of the membrane is more concentrated. This is the first step towards understanding the basic mechanism
behind the dynamics of protein aggregation which takes place on biological membranes.
Received November 6, 2001 / Published online February 4, 2002 相似文献
699.
首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值.
关键词:
各向异性势
势能参数
密耦近似
分波散射截面 相似文献
700.
The contrast of interference pattern formed by two circularly polarized waves and by a linearly polarized wave and a circularly polarized one is discussed. The results are compared with that by two linear beams. It shows that the use of circular light in holographic fabrication of three-dimensional periodic microstructures may remove the necessity of beam ratio and polarization optimization needed in the interference of three linear noncoplanar beams and improve the uniform contrast of resultant pattern simultaneously. 相似文献