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 Robbinsthis提出的提议是为了响应“纳米级科学与工程学”（NSF 00-119）的招标（NSF 00-119）。该纳米级跨学科研究团队将研究大学（Johns Hopkins），Naval Academy，Naval Research Laboration和Naval Research Laboratory以及物理，化学材料，工程学，工程学，机制，机制，机制，机制，机制，机制，机制，机制，机制，机制，机械，工程学。 他们将共同开发新的多尺度建模工具，并将其应用于具有基本科学兴趣和技术重要性的粘附，纳米脱水和纳米流体的问题。多尺度建模的一种方法将是层次结构。 来自不同量表的结果将独立计算，并用于确定其他量表所需的输入。 例如，原子级数将为连续计算提供本构的关系和边界条件，而连续计算则确定了原子计算的接触几何形状和应力。 第二种方法将涉及多个尺度的同时计算。 描述了将紧密结合模拟与经典分子动力学（MD）模拟以及将MD与连续固体和流体计算联系起来的特定策略。粘附的研究将研究表面粗糙度，表面化学和毛细管的表面粗糙度，毛细力量如何影响定义。 这是微机械故障的主要原因，并且随着设备尺寸的减小而变得越来越重要。纳米脱水研究将从粘附研究中确定的接触几何形状开始。 连续力学和MD模拟之间的定量比较将在不同的尺度上进行，以确定连续力学如何分解和何种尺度。 将研究边界润滑剂，表面粗糙度和其他因素对纳米接触摩擦的分子结构的影响。 纳米流体学上的工作将集中在流动的变化上，因为平均自由路径变得可与流动路径的某些维度相媲美，重点是了解到纳米级接触及其周围的润滑剂运输。项目中的参与将使本科和研究生中学生，中学和博士后研究员通过多次教育的经验来增强多种教育的经验。 团队开发的建模工具将用于可移植性，并将其集成到公开可用的仿真工具中。***