Numerical simulation and investigation of micro-flows with immersed nano-structures based on the Dissipative Particle Dynamics method

基于耗散粒子动力学方法的浸入式纳米结构微流数值模拟与研究

• 批准号: 5406544
• 负责人: Professor Dr.-Ing. Nikolaus Andreas Adams
• 金额: --
• 依托单位: Lehrstuhl für Aerodynamik und Strömungsmechanik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2007-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5406544?language=en
• 关键词: Numerical; simulation; investigation; micro; flows

We propose to investigate liquid micro-channel flows with immersed nano-wires by numerical simulation. The corresponding flow regime is difficult to simulate with existing computational methods. With Molecular Dynamics (MD) one can efficiently compute nowadays upto about 100 000 liquid particles, which corresponds to a computational volume of a cube with a side-wall length of 10 nm. Continuum models of a fluid, however, cannot take effects on the microscopic scale into account. For the proposed project a method is required which is able to describe simultaneously micro- and macroscopic effects in a fluid. The Dissipative Particle Dynamics (DPD) approach models micro-scale phenomena by coarsegraining, resulting in a mesoscale description. It is several orders of magnitude more efficient than MD. Unlike the continuum model, however, it also allows to model complex fluid behavior directly. This is the prerequisite for an efficient application to micro- and nanoscale flows. Main topics of the proposed project are: a) development and implementation of a DPD method to study micro- and nanoscale flows; b) investigation of physical properties and behavior of liquid flow in micro-channels with immersed nano-wires; c) performance analysis and parallelization of the algorithm. As a result of the project a computational tool will be available which can be applied more generally to complex micro-flows with immersed nanoscale structures.

我们建议通过数值模拟来研究液体微通道内浸没纳米线的流动。现有的计算方法很难模拟相应的流态。利用分子动力学（MD），人们现在可以有效地计算多达约100 000个液体颗粒，这对应于具有10 nm的侧壁长度的立方体的计算体积。然而，流体的连续介质模型不能考虑微观尺度上的影响。对于所提出的项目，需要一种方法，能够同时描述流体中的微观和宏观效应。耗散粒子动力学（DPD）方法通过粗粒化对微观现象进行建模，从而产生中尺度描述。它的效率比MD高几个数量级。然而，与连续介质模型不同，它还允许直接模拟复杂的流体行为。这是有效应用于微米和纳米级流动的先决条件。拟议项目的主要议题是：a）DPD方法的开发和实施，以研究微米和纳米级的流动; B）的物理性质和行为的液体流动的微通道浸没纳米线的调查; c）性能分析和并行化的算法。该项目的结果是，将提供一种计算工具，该工具可以更普遍地应用于具有浸入式纳米级结构的复杂微流。