Molecular Modelling of Complex Liquids at the Three-phase Contact Line (B05)

三相接触线处复杂液体的分子模拟（B05）

• 批准号: 319373901
• 金额: --
• 依托单位: Arbeitsgruppe Computergestützte Physikalische Chemie (CPC)
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/319373901?language=en
• 关键词: Molecular; Modelling; Complex; Liquids; Three

In this project the interaction of transport and wetting phenomena is to be investigated at the molecular level. In addition, it provides macroscopic model parameters by molecular analysis of the matter in their physico-chemical behavior. The focus will be the fluid-solid interaction on smooth homogeneous or chemically heterogeneous surfaces. Molecular dynamic simulations will yield boundary conditions at the solid surfaces (e.g. slip length) e.g. in fluids with surfactants which can be formulated for a continuum description, suitable for implementation in OpenFOAM. Together with other projects from B (esp. B01, B02), a hierarchical multiscale modeling should ultimately be developed.

在这个项目中，运输和润湿现象的相互作用将在分子水平上进行研究。此外，它提供了宏观模型参数，通过分子分析的物质在其物理化学行为。重点将是光滑均匀或化学不均匀表面上的流体-固体相互作用。分子动力学模拟将在固体表面产生边界条件（例如滑移长度），例如在含有表面活性剂的流体中，可以制定连续描述，适合在OpenFOAM中实施。与B的其他项目（特别是B 01，B 02）一起，最终应开发分层多尺度建模。