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181.
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The computational cost of numerical methods in microscopic-scales such as molecular dynamics (MD) is a deterrent factor that limits simulations with a large number of particles. Hence, it is desirable to decrease the computational cost and run time of simulations, especially for problems with a symmetrical domain. However, in microscopic-scales, implementation of symmetric boundary conditions is not straight-forward. Previously, the present authors have successfully used a symmetry boundary condition to solve molecular flows in constant-area channels. The results obtained with this approach agree well with the benchmark cases. Therefore, it has provided us with a sound ground to further explore feasibility of applying symmetric solutions of micro-fluid flows in other geometries such as variable-area ducts. Molecular flows are solved for the whole domain with and without the symmetric boundary condition. Good agreement has been reached between the results of the symmetric solution and the whole domain solution. To investigate robustness of the proposed method, simulations are conducted for different values of affecting parameters including an external force, a flow density, and a domain length. The results indicate that the symmetric solution is also applicable to variable-area ducts such as micro-nozzles. 相似文献
183.
Tomonori Ito Tomoyuki Nakamura Toru Akiyama Kohji Nakamura 《Applied Surface Science》2008,254(23):7659-7662
Surface phase diagrams of GaN(0 0 0 1)-(2 × 2) and pseudo-(1 × 1) surfaces are systematically investigated by using our ab initio-based approach. The phase diagrams are obtained as functions of temperature T and Ga beam equivalent pressure pGa by comparing chemical potentials of Ga atom in the vapor phase with that on the surface. The calculated results imply that the (2 × 2) surface is stable in the temperature range of 700-1000 K at 10−8 Torr and 900-1400 K at 10−2 Torr. This is consistent with experimental stable temperature range for the (2 × 2). On the other hand, the pseudo-(1 × 1) phase is stable in the temperature range less than 700 K at 10−8 Torr and less than 1000 K at 10−2 Torr. Furthermore, the stable region of the pseudo-(1 × 1) phase almost coincides with that of the (2 × 2) with excess Ga adatom. This suggests that Ga adsorption or desorption during GaN MBE growth can easily change the pseudo-(1 × 1) to the (2 × 2) with Ga adatom and vice versa. 相似文献
184.
不可恢复道路堵塞路径选择问题及其算法 总被引:1,自引:0,他引:1
针对不可恢复道路堵塞的路径选择问题,分析了堵塞发生的不同起始时间对通过被堵塞边的费用(时间)产生的影响,这种影响引起的后效性使得这个问题不适合用动态规划中逆序推算方法求解。本设计了一种算法(MDA),对经典的Dijkstra算法中的权值计算进行了修正,证明了算法的复杂性为O(n^2),并用该算法对模型进行了求解。最后通过一个算例分析,对算法进行了验证。 相似文献
185.
本文针对复相介质及界面结构的跨层次热问题,提出了计算界面结构导热系数的分子动力学方法,复相介质宏观有效导热系数和温度函数的均匀化与多尺度渐近展开方法以及界面结构局域温度场的量子修正。建立了微观与宏观相关联的跨尺度计算模式,初步实现了从量子力学到连续模型的跨越。 相似文献
186.
We present high precision Molecular Dynamics simulations for the dynamical structure function, S (k, ω), of the classical Coulomb One Component Plasma (OCP), for a wide range of the coupling parameter Γ (from 0.05 to 10 000). We follow the positive‐to‐negative transition of the slope of the ω (k) dispersion curve at small wave numbers caused by the onset of correlations with increasing coupling. The high signal‐to‐noise ratio of the data over several orders of magnitude allows examination of a wide dynamical range of S (k, ω), including extreme values of ω and k, and the identification of waves at higher harmonics of the plasma frequency. Sum rules are found to be accurately satisfied. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
187.
The binding free energy (BFE) of lipid to lipid bilayer is a critical factor to determine the thermal or mechanical stability of the bilayer. Although the molecular structure of lipids has significant impacts on BFE of the lipid, there lacks a systematic study on this issue. In this paper we use coarse-grained molecular dynamics simulation to investigate this problem for several typical phospholipids. We find that both the tail length and tail unsaturation can significantly affect the BFE of lipids but in opposite way, namely, BFE decreases linearly with increasing length, but increases linearly with addition of unsaturated bonds. Inspired by the specific structure of cholesterol which is a crucial component of biomembrane, we also find that introduction of carbo-ring-like structures to the lipid tail or to the bilayer may greatly enhance the stability of the bilayer. Our simulation also shows that temperature can influence the bilayer stability and this effect can be significant when the bilayer undergoes phase transition. These results may be helpful to the design of liposome or other self-assembled lipid systems. 相似文献
188.
We have investigated ultrashort laser micromachining of metals, both from the point of view of the basic physical processes, and the technological implications. The process of hole drilling of Ni with ≈300 fs SHG (λ = 527 nm) Nd-glass and Al samples with 100 fs Ti:sapphire (λ = 800 nm) laser pulses, respectively, has been experimentally addressed by using time-gated optical emission spectroscopy of the ablated material and SEM analysis of the targets. The ablation process has also been analyzed by classical, molecular dynamics (MD) simulations, by using a Morse potential to describe the interaction between the atoms, and taking into account the electron heat diffusion contribution. The dependence of the ablation depth on laser fluence, as measured by SEM analysis, is in good agreement with the numerical simulations and is also well correlated with the optical emission yield of the expanding plume. 相似文献
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190.