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

9624634 Thompson这是一项职业补助金，它整合了研究和教育活动。该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。特别令人感兴趣的是流体在固体基底上扩散的流动。这种流动在自然界中无处不在，在许多重要的制造过程中都会遇到。例如涂层、金属/陶瓷复合材料的制造和熔融合金的密封。为了模拟这些系统，将开发一种新的计算方法。该方法将固体界面附近的分子动力学模拟与更大长度尺度上的连续体模型联系起来。通过在固体附近的分子动力学模拟，可以在不施加现象学边界条件的情况下对详细的流动进行建模。通过使用诸如Navier-Stokes方程之类的连续体描述，可以解决实验长度尺度下的流动问题。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/粒子水平上对系统进行计算机模拟的多学科课程的开发。分子流体力学和计算材料科学的有趣研究结果将被整合到流体和热力学的本科课程中。这是一项综合研究和教育活动的职业补助金。%%%该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。特别令人感兴趣的是流体在固体基底上扩散的流动。这种流动在自然界中无处不在，在许多重要的制造过程中都会遇到。例如涂层、金属/陶瓷复合材料的制造和熔融合金的密封。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/粒子水平上对系统进行计算机模拟的多学科课程的开发。分子流体力学和计算材料科学的有趣研究结果将被整合到流体和热力学的本科课程中。＊＊＊

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. ***