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arXiv physics/0612230physics.flu-dynphysics.bio-ph
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纳米尺度流体的波动流体动力学模拟

Fluctuating hydrodynamic modelling of fluids at the nanoscale

G. De Fabritiis, M. Serrano, R. Delgado-Buscalioni, P. V. Coveney

摘要:

需要介观流体的良好表示与较大长度和时间尺度的分子模拟相结合(De Fabritiis { \it et.等),Phys. Rev. Lett. 97,134501(2006))。然而,精确的计算模型的纳米级分子组件的流体动力学是缺乏的,至少部分是因为潜在的波动流体动力学方程的随机特性。本文在欧拉参考系中,在规则网格上对可压缩等温脉动流体动力学方程组进行有限体积离散。我们将其应用于流体,如氩在任意密度和水在环境条件下。为此,使用分子动力学模拟来导出所需的流体性质。该模型的平衡态被证明是一致的,并正确地再现线性流体力学,包括放松的声音和剪切模式。我们还考虑了非平衡态,包括在无滑移边界条件的空腔中的扩散和对流。

英文摘要:

A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the hydrodynamics of nanoscale molecular assemblies are lacking, at least in part because of the stochastic character of the underlying fluctuating hydrodynamic equations. Here we derive a finite volume discretization of the compressible isothermal fluctuating hydrodynamic equations over a regular grid in the Eulerian reference system. We apply it to fluids such as argon at arbitrary densities and water under ambient conditions. To that end, molecular dynamics simulations are used to derive the required fluid properties. The equilibrium state of the model is shown to be thermodynamically consistent and correctly reproduces linear hydrodynamics including relaxation of sound and shear modes. We also consider non-equilibrium states involving diffusion and convection in cavities with no-slip boundary conditions.

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