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首页> 外文期刊>The Journal of Chemical Physics >A mult-retsolution particle/fluctuating hydrodynamics model for hybrid simulations of liquids based on the two-phase flow analogy
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A mult-retsolution particle/fluctuating hydrodynamics model for hybrid simulations of liquids based on the two-phase flow analogy

机译：基于两相流比的液体混合模拟的多留粒子/波动流体动力学模型

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摘要

A triple-scale model of a molecular liquid, where atomistic, coarse-grained, and hydrodynamic descriptions of the same substance are consistently combined, is developed. Following the two-phase analogy method, the continuum and discrete particle representations of the same substance are coupled together in the framework of conservation laws for mass and momentum that are treated as effective phases of a nominally two-phase flow. The effective phase distribution, which governs the model resolution locally, is a user-defined function. In comparison with the previous models of this kind in the literature which used the classical Molecular Dynamics (MD) for the particulate phase, the current approach uses the Adaptive Resolution Scheme (AdResS) and stochastic integration to smoothen the particle transition from non-bonded atom dynamics to hydrodynamics. Accuracy and robustness of the new AdResS-Fluctuating Hydrodynamics (FH) model for water at equilibrium conditions is compared with the previous implementation of the two-phase analogy model based on the MD-FH method. To demonstrate that the AdResS-FH method can accurately support hydrodynamic fluctuations of mass and momentum, a test problem of high-frequency acoustic wave propagation through a small hybrid computational domain region is considered. Published by AIP Publishing.
机译：开发了分子液的三维模型，其中始终合并具有相同物质的原子，粗粒和流体动力学描述。在两相的类比方法之后，相同物质的连续体和离散粒子表示在群众和动量的框架中耦合在一起，该群体和动量被视为名义上两相流量的有效阶段。在本地管理模型分辨率的有效相位分布是用户定义的函数。与使用经典分子动力学（MD）用于颗粒相的文献的先前模型相比，电流方法使用自适应分辨率方案（地址）和随机整合来平滑从非粘结原子的粒子过渡流体动力学的动态。基于MD-FH法的两相比模型的先前实现，将新的地震波动流体动力学（FH）水力学（FH）模型进行了准确性和鲁棒性。为了证明地址-FH方法可以准确地支持质量和动量的流体动力波动，考虑通过小混合计算域区域的高频声波传播的测试问题。通过AIP发布发布。

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