Fluid Flows at the Nano Scale: from Molecular Dynamics to Hydrodynamics

纳米尺度的流体流动：从分子动力学到流体动力学

• 批准号: EP/F002467/1
• 负责人: Jason Reese
• 金额: $ 46.9万
• 依托单位: University of Strathclyde
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2007
• 资助国家: 英国
• 起止时间: 2007 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FF002467%2F1
• 关键词: Fluid; Flows; Nano; Scale; Molecular

How fluid flows behave at the nano scale is critical to some innovative engineering applications proposed for nanotechnology, such as using nano fibres for desalination, and waste water contaminant control and treatment. However, important aspects of these highly-confined, small-scale flows are not understood. This is because the conventional Navier-Stokes equations with no-slip boundary conditions often do not apply (as the flow is far from equilibrium) or the physical conditions are too complex and system-specific to make accurate a priori assumptions or simplifications. Our vision in this project is, therefore, to provide new understanding of fluid dynamics under these extreme conditions --- beyond that of current models. To do this we will create a unique numerical tool to investigate engineering flows (both gas and liquid) at the smallest scales.Drawing on our distinctive expertise in the UK of modelling non-equilibrium micro scale gas flows, we will develop a new hybrid model that couples a molecular dynamics (MD) description of the flow in arbitrary geometries to a hydrodynamic description. To date, hybrid/MD techniques have remained in the domain of chemistry and physics but our focus will be on problems in engineering science, including modelling high-throughput selective filtration, and exploring how we can manipulate the hydrophobicity, heat transfer, chemical and other fluid/surface properties to produce 'smart' surfaces and structures.

流体在纳米尺度上的流动行为对于纳米技术提出的一些创新的工程应用至关重要，例如使用纳米纤维进行海水淡化，以及废水污染物的控制和处理。然而，这些高度受限的小规模流动的重要方面并不为人所知。这是因为传统的无滑移边界条件的Navier-Stokes方程往往不适用(因为流动远离平衡)，或者物理条件太复杂和系统特定，无法做出准确的先验假设或简化。因此，我们在这个项目中的愿景是提供对这些极端条件下流体动力学的新理解-超越目前的模型。为此，我们将创建一种独特的数值工具来研究最小尺度的工程流动(包括气体和液体)。利用我们在英国对非平衡微尺度气体流动建模的独特专业知识，我们将开发一种新的混合模型，将任意几何形状的流动的分子动力学(MD)描述与流体动力学描述相结合。到目前为止，混合/分子动力学技术仍然停留在化学和物理领域，但我们的重点将放在工程科学中的问题上，包括对高通量选择性过滤进行建模，以及探索如何操纵疏水性、传热性、化学和其他流体/表面属性来产生“智能”表面和结构。

项目成果

Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries

复杂纳流几何形状中的混合分子动力学和纳维-斯托克斯方法

• 作者: Matthew Karl Borg (Co-Author)

Molecular dynamics for near surface flows in nano liquid and micro gas systems

纳米液体和微气体系统中近表面流动的分子动力学

• 作者: Graham Macpherson (Co-Author)

A controller method of DSMC gas micro-channel flow simulations

一种DSMC气体微通道流动模拟的控制器方法

• 作者: Craig White (Co-Author)

Molecular Dynamics for Fluid Mechanics in Arbitrary Geometries

任意几何形状流体力学的分子动力学

• DOI: 10.1115/icnmm2008-62277
• 发表时间: 2008
• 作者: Macpherson G

A hybrid particle-continuum framework

混合粒子连续体框架

• 作者: Matthew Karl Borg (Co-Author)