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

9624634汤普森这是一个职业生涯补助金，它整合了研究和教育活动。 研究部分旨在了解固体/流体界面的微观结构和动态效应如何影响宏观流体流动。 特别感兴趣的是涉及流体在固体基底上的扩散的流动。 这种流动在自然界中普遍存在，并且在许多重要的制造过程中遇到。 实例包括涂覆、金属/陶瓷复合材料的制造和熔融合金的容纳。 为了模拟这些系统，将开发一种新的计算方法。 该方法将链接的固体界面附近的分子动力学模拟与连续模型在更大的长度尺度。 通过在固体附近使用分子动力学模拟，可以在不施加唯象边界条件的情况下模拟详细的流动。 通过使用一个连续的描述，如Navier-Stokes方程远离固体，在实验长度尺度的流动可以解决。 这种离散-连续混合计算本身代表了模拟技术的一个重要进步。 与这项研究相结合的是一个教学计划，其中包括在分子/粒子水平上开发系统计算机模拟的多学科课程。 从分子流体力学和计算材料科学的研究有趣的结果将被整合到流体和热力学的本科课程。 %这是一个职业生涯补助金，它整合了研究和教育活动。 研究部分旨在了解固体/流体界面的微观结构和动态效应如何影响宏观流体流动。 特别感兴趣的是涉及流体在固体基底上的扩散的流动。 这种流动在自然界中普遍存在，并且在许多重要的制造过程中遇到。 实例包括涂覆、金属/陶瓷复合材料的制造和熔融合金的容纳。为了模拟这些系统，将开发一种新的计算方法。 与这项研究相结合的是一个教学计划，其中包括在分子/粒子水平上开发系统计算机模拟的多学科课程。 从分子流体力学和计算材料科学的研究有趣的结果将被整合到流体和热力学的本科课程。 ***

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. ***