NER: Scalable techniques for massively parallel nanomaterial simulations for long-time behavior

NER：用于长时间行为的大规模并行纳米材料模拟的可扩展技术

• 批准号: 0403746
• 负责人: Ashok Srinivasan
• 金额: $ 10万
• 依托单位: Florida State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-06-01 至 2006-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0403746&HistoricalAwards=false
• 关键词: NER; Scalable; techniques; massively; parallel

This proposal was received in response to Nanoscale science and engineering initiative NSF 03-043, category NER. The investigators address a class of problems involving an assembly of carbon nanotubes, wherein interfaces play a key role. This class of problems pertains to long time scale simulations in which classical transition state theories are not applicable. The solution strategy is based on harnessing the power of massive parallelism. Conventional parallelization through spatial decomposition will not be effective since that will lead to fine granularity. The proposed effort is aimed at time-parallelization using a predictor-verifier approach. One of the key research issues is to develop appropriate predictors. Successful results from this endeavor can be integrated with multi-scale simulations that can predict material properties to time scales several orders of magnitude greater than that today.The above research effort has applications in the areas of nanocoatings, nanosensors, nanoelectronics and nanocomposites. In the current stage of the development of nanotechnology, computation (theory, modeling and simulations) is playing a leading role, compared to experiments, because of size effects. One of the stumbling blocks to the widespread use of computational simulations is the difficulty in achieving realistic time scales. This research addresses this key issue. The specific applications mentioned above are but a few of the currently envisioned applications of nanotechnology for which this research on nanoscale interfaces will be directly applicable. Some of the fundamental understanding of both physics and computations has potential use for a wider class of applications, including nano-biotechnology.

该提案是为了响应纳米科学与工程倡议 NSF 03-043，NER 类别而收到的。研究人员解决了一类涉及碳纳米管组装的问题，其中界面起着关键作用。这类问题涉及长时间尺度的模拟，其中经典过渡态理论不适用。该解决方案策略基于利用大规模并行性的力量。通过空间分解进行的传统并行化不会有效，因为这会导致细粒度。所提出的努力旨在使用预测器验证器方法实现时间并行化。关键研究问题之一是开发适当的预测因子。这一努力的成功结果可以与多尺度模拟相结合，可以预测材料特性的时间尺度比现在大几个数量级。上述研究工作在纳米涂层、纳米传感器、纳米电子学和纳米复合材料领域有应用。在纳米技术发展的现阶段，由于尺寸效应，与实验相比，计算（理论、建模和模拟）发挥着主导作用。计算模拟广泛使用的障碍之一是难以实现现实的时间尺度。这项研究解决了这个关键问题。上述具体应用只是当前设想的纳米技术应用中的一些，纳米级界面的研究将直接适用于这些应用。对物理学和计算的一些基本理解具有潜在的用途，可用于更广泛的应用，包括纳米生物技术。