NIRT: Multi-Scale Modeling and Simulation of Adhesion, Nanotribology and Nanofluidics

NIRT：粘附、纳米摩擦学和纳米流体学的多尺度建模和仿真

• 批准号: 0103408
• 负责人: Mark Robbins
• 金额: $ 100万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-08-01 至 2005-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0103408&HistoricalAwards=false
• 关键词: NIRT; Multi; Scale; Modeling; Simulation

0103408RobbinsThis proposal was submitted in response to the solicitation "Nanoscale Science and Engineering" (NSF 00-119).This Nanoscale Interdisciplinary Research Team brings together investigators from a research university (Johns Hopkins), the Naval Academy, and the Naval Research Laboratory, with backgrounds in physics, chemistry, mechanical engineering and materials science. Together they will develop new multiscale modeling tools and apply them to problems in adhesion, nanotribology and nanofluidics that are of both fundamental scientific interest and technological importance.One approach to multiscale modeling will be hierarchical. Results from different scales will be calculated independently, and the outputs used to determine inputs needed at other scales. For example, atomic scalecalculations will provide constitutive relations and boundary conditions for continuum calculations, while continuum calculations determine contact geometries and stresses for atomic calculations. The second approach will involve simultaneous calculations at multiple scales. Specific strategies for linking tight-binding simulations to classical molecular dynamics (MD) simulations, and for linking MD to continuum solid and fluid calculations are described.Studies of adhesion will examine how surface roughness, surface chemistry, and capillary forces affect stiction. This is the major cause of failure in micromachines and becomes more important as device size decreases.Research on nanotribology will start from contact geometries determined in the adhesion studies. Quantitative comparison between continuum mechanics and MD simulations will be performed at different scales to determine how continuum mechanics breaks down and at what scale. The effect of molecular structure of boundary lubricants, surface roughness, and other factors on friction in nanocontacts will be studied. Work on nanofluidics will focus on changes in flow as the mean free path becomes comparable to some dimensions of the flow path, with an emphasis on understanding lubricant transport to and around nanoscale contacts.Participation in the project will give undergraduate and graduate students, midshipmen and postdoctoral fellows a unique multidisciplinary educational experience that will be strengthened by newly developed course sequences. Modeling tools developed by the team will be designed for portability and to be integrated into publicly available simulation tools.***

0103408 Robbins本提案是应“纳米科学与工程”（NSF 00-119）的要求提交的。这个纳米跨学科研究小组汇集了来自研究型大学（约翰霍普金斯）、海军学院和海军研究实验室的研究人员，他们具有物理、化学、机械工程和材料科学的背景。 他们将共同开发新的多尺度建模工具，并将其应用于粘附，纳米摩擦学和纳米流体学的问题，这些问题具有根本的科学兴趣和技术重要性。 不同比额表的结果将独立计算，产出用于确定其他比额表所需的投入。 例如，原子尺度计算将为连续介质计算提供本构关系和边界条件，而连续介质计算确定接触几何形状和原子计算的应力。 第二种方法将涉及在多个尺度上同时进行计算。 紧束缚模拟连接到经典的分子动力学（MD）模拟的具体策略，并连接MD连续固体和流体calculations.Studies的粘附将研究如何表面粗糙度，表面化学，和毛细作用力影响静摩擦。 这是微机械失效的主要原因，随着器件尺寸的减小，这一问题变得更加重要。 连续介质力学和MD模拟之间的定量比较将在不同的尺度上进行，以确定连续介质力学如何分解以及在什么尺度上分解。 将研究边界润滑剂的分子结构、表面粗糙度和其他因素对纳米接触摩擦的影响。 纳米流体学的工作将集中在流动的变化，因为平均自由程变得与流动路径的某些尺寸相当，重点是了解润滑剂输送到纳米级接触点及其周围。参与该项目将为本科生和研究生，海军军官候补生和博士后研究员提供独特的多学科教育经验，并将通过新开发的课程序列得到加强。 该小组开发的建模工具将被设计为可移植的，并将被集成到公开可用的模拟工具中。