CDS&E: Computational Simulation and Cyber Software Development for Nanoscale Friction

CDS

• 批准号: 1953171
• 负责人: Yongsheng Leng
• 金额: $ 32.64万
• 依托单位: George Washington University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-07-01 至 2024-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1953171&HistoricalAwards=false
• 关键词: CDS& Computational; Simulation; Cyber; Software

Friction exists at the contact between two sliding surfaces. It occurs throughout nature -- from objects the width of a single hair (1000 nanometers) to continental scale (earthquakes) and even to particles in outer space. This award will develop a new computational modeling and simulation tool to enable deeper understanding of nanoscale friction dynamics to enable more efficient advanced manufacturing processes and high-performance nanoscale machines and systems -- from drug delivery devices to nanorobots. The project will train graduate and undergraduate students in algorithm and code development and will broaden the participation of underrepresented groups by developing their research skills for careers in computational and data-enabled science and engineering. Current algorithms are unable to replicate conditions experienced during atomic force microscope (AFM) experiments -- failing to accurately capture slip transition. This project develops novel methods that enable researchers to probe the slow-driven dynamics of nanoscale friction at realistic experimental timescales. One method is to integrate the tip friction dynamics in the experimental timescale and the molecular dynamics simulation at the contact interface. This approach is derived from the total Hamiltonian, which captures the driven dynamics of the nanoscale system and calculates the ensemble-average force applied to the tip using an iterative procedure. Preliminary results show this to be a promising approach with a high potential to solve this long-standing problem and to provide the research community with a novel cyberinfrastructure (CI) tool that will be made available through LAMMPS community package. Development of this enabling CI tool is a potentially transformative, high-risk project that can have a significant impact on molecular dynamics modeling of AFM friction, which is applicable to a wide range of problems in science and engineering research. The project will also study several fundamental questions relevant to temperature and sliding velocity effects on nanoscale friction to advance fundamental knowledge in this field.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

摩擦力存在于两个滑动面之间的接触处。 它发生在整个自然界-从一根头发丝的宽度（1000纳米）的物体到大陆规模（地震），甚至到外层空间的粒子。该奖项将开发一种新的计算建模和仿真工具，以更深入地了解纳米级摩擦动力学，从而实现更高效的先进制造工艺和高性能的纳米级机器和系统-从药物输送设备到纳米机器人。该项目将在算法和代码开发方面培训研究生和本科生，并将通过发展他们在计算和数据科学与工程领域的研究技能来扩大代表性不足群体的参与。目前的算法无法复制原子力显微镜（AFM）实验期间经历的条件-无法准确捕获滑移过渡。该项目开发了新的方法，使研究人员能够在现实的实验时间尺度上探测纳米级摩擦的缓慢驱动动力学。一种方法是在实验时间尺度上整合尖端摩擦动力学和接触界面处的分子动力学模拟。这种方法是来自总哈密顿量，它捕获的纳米级系统的驱动动力学和计算的整体平均力施加到尖端使用迭代过程。初步结果表明，这是一个很有前途的方法，具有很高的潜力，以解决这个长期存在的问题，并提供一个新的网络基础设施（CI）的工具，将通过LAMMPS社区包提供给研究界。这种使能CI工具的开发是一个潜在的变革性的高风险项目，可以对AFM摩擦的分子动力学建模产生重大影响，这适用于科学和工程研究中的广泛问题。 该项目还将研究与温度和滑动速度对纳米级摩擦的影响相关的几个基本问题，以推进该领域的基础知识。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。