CAREER: The Development and Application of Hybrid Computations for Interfacial Problems in Materials Research

职业：材料研究中界面问题混合计算的发展和应用

• 批准号: 9624634
• 负责人: Peter Thompson
• 金额: $ 20万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-08-15 至 1997-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9624634&HistoricalAwards=false
• 关键词: CAREER; Development; Application; Hybrid; Computations

9624634 Thompson This is a CAREER grant which integrates research and education activities. The research component is aimed at understanding how microscopic structural and dynamic effects at solid/fluid interfaces impact macroscopic fluid flows. Of particular interest are flows involving the spreading of fluid on a solid substrate. Such flows are ubiquitous in nature and are encountered in many important manufacturing processes. Examples include coating, fabrication of metal/ceramic composites and containment of molten alloys. To model these systems a new computational method will be developed. The method will link a molecular dynamics simulation in the vicinity of the solid interface with a continuum model on larger length scales. By using a molecular dynamics simulation near the solid, the detailed flow can be modeled without imposing phenomenological boundary conditions. By using a continuum description such as the Navier-Stokes equations away from the solid, the flow at experimental length scales can be resolved. This discrete-continuum hybrid computation in and of itself represents an important advance in simulational techniques. Integrated with this research is a teaching program that includes the development of a multidisciplinary curriculum on computer simulation of systems at the molecular/particle level. Interesting results from research in molecular hydrodynamics and computational materials science will be integrated into the undergraduate curriculum in fluids and thermodynamics. %%% This is a CAREER grant which integrates research and education activities. The research component is aimed at understanding how microscopic structural and dynamic effects at solid/fluid interfaces impact macroscopic fluid flows. Of particular interest are flows involving the spreading of fluid on a solid substrate. Such flows are ubiquitous in nature and are encountered in many important manufacturing processes. Examples include coating, fabrication of metal/ceramic composites and containment of molten alloys. To model these systems a new computational method will be developed. Integrated with this research is a teaching program that includes the development of a multidisciplinary curriculum on computer simulation of systems at the molecular/particle level. Interesting results from research in molecular hydrodynamics and computational materials science will be integrated into the undergraduate curriculum in fluids and thermodynamics. ***

9624634汤普森这是一项职业赠款，它整合了研究和教育活动。 该研究成分旨在了解固体/流体界面的显微镜结构和动态效应如何影响宏观流体流。 特别有趣的是涉及液体在固体底物上扩散的流。 这种流本质上是普遍存在的，并且在许多重要的制造过程中遇到了。 例子包括涂料，金属/陶瓷复合材料的制造以及熔融合金的封装。 为了建模这些系统，将开发一种新的计算方法。 该方法将在实心界面附近的分子动力学模拟与更大长度尺度上的连续模型联系起来。 通过在固体附近使用分子动力学模拟，可以在不施加现象学边界条件的情况下对详细的流进行建模。 通过使用连续描述（例如Navier-Stokes方程）远离实心，可以解决实验长度尺度下的流量。 这种离散的continuum混合计算本身代表了模拟技术中的重要进步。 与这项研究集成的是一个教学计划，其中包括开发分子/粒子水平系统计算机模拟的多学科课程。 分子流体力学和计算材料科学研究的有趣结果将集成到流体和热力学的本科课程中。 %%％这是一项将研究和教育活动整合的职业赠款。 该研究成分旨在了解固体/流体界面的显微镜结构和动态效应如何影响宏观流体流。 特别有趣的是涉及液体在固体底物上扩散的流。 这种流本质上是普遍存在的，并且在许多重要的制造过程中遇到了。 例子包括涂料，金属/陶瓷复合材料的制造以及熔融合金的封装。为了建模这些系统，将开发一种新的计算方法。 与这项研究集成的是一个教学计划，其中包括开发分子/粒子水平系统计算机模拟的多学科课程。 分子流体力学和计算材料科学研究的有趣结果将集成到流体和热力学的本科课程中。 ***