共查询到19条相似文献,搜索用时 62 毫秒
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采用均质平衡流空泡模型,引入基于求解液体质量份数输运方程的空泡流模型,提出新的压力密度耦合的压缩性方法和控制气液两相转换的源项,求解汽水混合介质的RANS方程和带低雷诺数修正的k-ε模型,实现了小空化数(σ=0.2~0.01)下水下航行体的空泡流数值模拟.得到清晰的空泡形态特征与内部结构,以及空泡长度和最大直径随空化数的变化规律,给出航行体运动阻力系数与空化数之间的变化关系.将计算结果与解析结果及实验数据进行比较表明,该方法保证了极小空化数下自然空泡流计算的稳定性与收敛性,提高了空泡形态特性的预报精度. 相似文献
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将平均原子模型和密度泛函理论相结合,发展了一个计算高温稠密等离子体中离子之间平均相互作用势的理论模型. 利用平均原子模型考虑了高温稠密物质中电子的激发和密度效应对电子结构的影响,利用动能和交换相关能的局域密度泛函近似计算离子之间的平均相互作用. 基于发展的相互作用势模型,开展了分子动力学模拟,研究了高温稠密Al和Fe等离子体的状态方程. 相似文献
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运用分子动力学方法对负失配条件下的外延铝簿膜中失配位错的形成进行了模拟研究.所采 用的原子间相互作用势为嵌入原子法(EAM)多体势.模拟结果显示:在500K下长时间静态弛豫 ,表面和内部结构完整的外延膜在9—80原子层厚度范围内(约为其热力学临界厚度的3—40 倍)均不形成失配位错,而在薄膜表面预置一个单原子层厚、三个原子直径大小的凸台或凹 坑时,失配位错则能够在15个原子层厚的外延膜上迅速形成:在动态沉积生长条件下,表面 自然形成凹凸,初始厚度为9个原子层厚的外延膜在沉积生长中迅速形成失配位错.在三种条 件下,所形成的位错均为伯格斯矢量与失配方向平行的全刃位错.分析发现:在压应力作用 下,表面微凸台诱发了其侧薄膜内部原子的挤出,造成位错形核;而表面微凹坑则直接因压 应力作用形成了一个表面半位错环核.
关键词:
外延薄膜
失配位错
分子动力学
铝 相似文献
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多核环境下的分子动力学模拟 总被引:1,自引:0,他引:1
本文在多核环境下,使用OpenMP实现了经典分子动力学模拟程序的并行;同时对分子动力学模拟进行了两项主要的优化:分子排序及运用SIMD指令运算.在4核下获得了4.13倍的计算性能提升,将经典分子动力学模拟的模拟规模提高至4000分子×10~7模拟总步数. 相似文献
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采用Matsui和Anderson提出的Morse型有效原子对势及导带电子热激发能贡献,通过分子动力学方法(MD)对多孔铁的冲击温度进行了数值模拟。计算时,采用了在一定冲击压力下多孔铁样品已转变为均匀介质的近似。多孔铁冲击温度的模拟结果与经合理修正后的热力学计算结果相一致。这个结果表明:在一定的冲击压力下,多孔材料样品确实存在一个热力学平衡状态下的温度值。以上结论可能也适用于更高孔隙率的样品,当然这一观点还需要更多的实验结果给予证实。 相似文献
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Ernesto Bonomi 《Journal of statistical physics》1985,39(1-2):167-180
We apply a technique to simulate the canonical ensemble, mixing molecular dynamics and Monte Carlo techniques, in which particles suffer virtual hard shocks. In the limit of infinite time the system approaches a Boltzmann distribution. A good approximation to the Boltzmann distribution is achieved in computationally accessible time for some model systems including the one-dimensional jellium. 相似文献
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本文基于流体动力学控制方程和VOF模型,在FLUENT 14.5软件环境下对超声空化泡进行数值模拟。首先研究了超声空化泡一个周期内的形态变化,并且利用空化泡形态变化的最大面积、最小面积、膨胀时间、收缩时间等数值结果分析超声参数对空化效果的影响。同时探究了双频超声作用下空化泡运动的变化,计算结果表明:在其他条件相同的情况下,在1~5MPa范围内,超声声压幅值为3MPa时空化效果最好;当超声频率大于20kHz时,空化效果随着超声频率的增大而降低。对于频率相同的双频超声,较声压幅值为其两倍的单频超声有更好的空化效果;对于频率不同的双频超声,空化效果受到频率差的影响。 相似文献
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The detailed link of liquid phase sonochemical reactions and bubble dynamics is still not sufficiently known. To further clarify this issue, we image sonoluminescence and bubble oscillations, translations, and shapes in an acoustic cavitation setup at 23 kHz in sulfuric acid with dissolved sodium sulfate and xenon gas saturation. The colour of sonoluminescence varies in a way that emissions from excited non-volatile sodium atoms are prominently observed far from the acoustic horn emitter (“red region”), while such emissions are nearly absent close to the horn tip (“blue region”). High-speed images reveal the dynamics of distinct bubble populations that can partly be linked to the different emission regions. In particular, we see smaller strongly collapsing spherical bubbles within the blue region, while larger bubbles with a liquid jet during collapse dominate the red region. The jetting is induced by the fast bubble translation, which is a consequence of acoustic (Bjerknes) forces in the ultrasonic field. Numerical simulations with a spherical single bubble model reproduce quantitatively the volume oscillations and fast translation of the sodium emitting bubbles. Additionally, their intermittent stopping is explained by multistability in a hysteretic parameter range. The findings confirm the assumption that bubble deformations are responsible for pronounced sodium sonoluminescence. Notably the observed translation induced jetting appears to serve as efficient mixing mechanism of liquid into the heated gas phase of collapsing bubbles, thus potentially promoting liquid phase sonochemistry in general. 相似文献
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To discover the microscopic mechanism responsible for cavitation nucleation in pure water, nucleation processes in pure water are simulated using the molecular dynamics method. Cavitation nucleation is generated by uniformly stretching the system under isothermal conditions, and the formation and development of cavitation nuclei are simulated and discussed at the molecular level. The processes of energy, pressure, and density are analyzed, and the tensile strength of the pure water and the critical volume of the bubble nuclei are investigated. The results show that critical states exist in the process of cavitation nucleation. In the critical state, the energy, density, and pressure of the system change abruptly, and a stable cavitation nucleus is produced if the energy barrier is broken and the critical volume is exceeded. System pressure and water density are the key factors in the generation of cavitation nuclei. When the critical state is surpassed, the liquid is completely ruptured, and the volume of the cavitation nucleus rapidly increases to larger than 100 nm3; at this point, the surface tension of the bubble dominates the cavitation nucleus, instead of intermolecular forces. The negative critical pressure for bubble nucleation is -198.6 MPa, the corresponding critical volume is 13.84 nm3, and the nucleation rate is 2.42×1032 m-3·-1 in pure water at 300 K. Temperature has a significant effect on nucleation: as the temperature rises, nucleation thresholds decrease, and cavitation nucleation occurs earlier. 相似文献
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Based on the introduction of international progress, our investigations on acoustic cavitation have been reported. Firstly
we considered the cavity’s dynamics under the drive of the asymmetrical acoustic pressure. An aspheric dynamical model was
proposed and a new stable and aspheric solution was found in numerical simulation of the theoretical framework of the aspheric
model. Then, a dual Mie-scattering technique was developed to measure the cavity’s aspheric pulsation. A significant asynchronous
pulsation signal between two Mie-scattering channels was caught in the case of large cavity driven by low acoustic pressure.
As a direct deduction, we observed an evidence of cavity’s aspheric pulsation. Furthermore, we studied the dependency of the
asynchronous pulsation signal on the various parameters, such as the amplitude and frequency of the driving acoustic pressure,
and the surface tension, viscosity and gas concentration of the liquid. Finally, we introduced a new numeric imaging technique
to measure the shapes of the periodic pulsation cavities. The time-resolution was in the order of 20 ns, one order of magnitude
lower than that in the previous work, say, 200 ns. 相似文献
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采用分子动力学方法模拟了池沸腾中液体层加入异质原子对气泡成核的影响.分析了异质原子能量参数对液体起始气泡成核时间和温度的影响及其机理.结果表明,当异质原子能量参数小于液氩能量参数时,液体起始气泡成核时间缩短,起始温度降低.当异质原子剂能量参数大于液氩能量参数时,液体起始气泡成核时间增加,起始温度升高.异质原子在壁面上的吸附及在液体中的扩散行为影响固液界面性质,较大能量参数的异质原子扩散系数较小,更多能量参数较大的原子吸附在固体表面上使得壁面势能壁垒增加,导致沸腾时间延迟,液体需要吸收更多的热量克服势能壁垒,进而提高沸腾起始温度.能量参数较小的异质原子扩散系数较大,异质原子更容易分散到液体中,使得壁面附近液体层势能减小,液体层更容易气泡成核行为. 相似文献
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采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长,并分析了这种复合材料的基本结构.研究表明,由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率,硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜,而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒,不同于无基底条件下形成的球状纳米晶体硅结构,硅纳米颗粒沿管轴方向伸长,其结构为类似于硅晶体的无定形网络结构.
关键词:
纳米颗粒
碳纳米管
硅
分子动力学模拟 相似文献