Simulation of a Particle Domain in a Continuum, Fluctuating Hydrodynamics Reservoir,Physical Review Letters

当前位置： X-MOL 学术 › Phys. Rev. Lett. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Simulation of a Particle Domain in a Continuum, Fluctuating Hydrodynamics Reservoir
Physical Review Letters ( IF 8.1 ) Pub Date : 2022-11-30 , DOI: 10.1103/physrevlett.129.230603
Abbas Gholami ₁ , Rupert Klein ₁ , Luigi Delle Site ₁

Affiliation

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 Letter, we show a novel approach where the latest version of the adaptive resolution scheme (AdResS), with noninteracting 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.

中文翻译：

连续体、波动流体动力学储层中粒子域的模拟

在分子模拟和流体力学中，粒子域与其嵌入环境的连续表示的耦合是一个持续的挑战。在这封信中，我们展示了一种新方法，其中最新版本的自适应分辨率方案 (AdResS) 将非相互作用示踪剂作为粒子储层，并与波动流体动力学 (FHD) 求解器相结合。由此产生的算法，由一个坚实的数学模型支持，允许在粒子域和它的波动连续体储层之间进行物理上一致的物质和能量交换。进行了数值测试以证明算法的有效性。与以前的同类算法不同，当前的方法允许进行模拟，其中除了密度波动外，还可以考虑热波动，

更新日期：2022-11-30

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11