论文标题

在连续/波动的流体动力储层中模拟粒子结构域

Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir

论文作者

Gholami, Abbas, Klein, Rupert, Site, Luigi Delle

论文摘要

在分子模拟和流体力学中,粒子结构域与其嵌入环境的连续表示的耦合是一个持续的挑战。在这项工作中,我们展示了一种新颖的方法,其中最新版本的自适应分辨率方案(ADRESS)以非相互作用的示踪剂为颗粒储层,与波动的流体动力学(FHD)求解器相结合。由固体数学模型支持的所得算法可以在粒子结构域及其波动的连续体储层之间进行物理一致的物质和能量交换。进行数值测试以显示算法的有效性。与以前类型的算法不同,当前的方法允许模拟,除了密度波动外,还可以考虑热波动,从而使大型复杂的分子系统(例如,在热场中的水合生物膜中,现在都可以有效处理。

In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the adaptive resolution scheme (AdResS), with non-interacting tracers as particles reservoir, is combined with a fluctuating hydrodynamics (FHD) solver. The resulting algorithm, supported by a solid mathematical model, allows for a physically consistent exchange of matter and energy between the particle domain and its fluctuating continuum reservoir. Numerical tests are performed to show the validity of the algorithm. Differently from previous algorithms of the same kind, the current approach allows for simulations where, in addition to density fluctuations, also thermal fluctuations can be accounted for, thus large complex molecular systems, as for example hydrated biological membranes in a thermal field, can now be efficiently treated.

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