Collaborative Research: CDS&E Decision Framework for Predictive Simulation of Highly Non-Equilibrium Thermal Transport in Nanomaterials

合作研究：CDS

• 批准号: 1404919
• 负责人: Alejandro Strachan
• 金额: $ 15.99万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-08-15 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1404919&HistoricalAwards=false
• 关键词: Collaborative; Research; CDS& Decision; Framework; Collaborative; Research; CDS& Decision; Framework

CBET 1404991/1404823/1404919Murthy (U Texas at Austin), Mahadevan (Vanderbilt), Strachan (Purdue)During the last few years, the ability to experimentally probe physical phenomena at the nanoscale has improved dramatically. Experimental techniques are producing detailed nanoscale data on heat transport in materials such as graphene and silicon, but there are significant questions about whether these data are being interpreted correctly. One issue is that the theory used to interpret these data is too simplistic for the highly non-equilibrium regimes involved. Another issue is that there is significant variability in nanoscale measurements because of the extremely small length and time scales involved. In order to use experimental data to improve theory, one must fully account for measurement uncertainty, statistical variability in nanoscale fabrication techniques, and variability in material properties, and develop a systematic way to identify knowledge gaps in current models using these uncertain data. In this project, we propose to merge two hitherto distinct fields, decision science and phonon transport simulation, to create the first-ever decision framework for the systematic development and improvement of nanoscale thermal transport theory. The work will impact a wide variety of consumer applications including microelectronics, energy conversion and energy storage. The research and simulation tools developed in the project will be disseminated to the research community and to the graduate and undergraduate programs at UT Austin, Purdue and Vanderbilt through Purdue's nanoHUB, along with educational modules and tutorials to help broaden use. All three schools will actively engage their existing and highly-effective programs to recruit women and underrepresented minorities into their research programs. UT Austin will draw undergraduate research projects from this work to integrate into their innovative 35-in-5 Women in ME initiative which aims to increase the percentage of women in their freshman Mechanical Engineering batch to 35% by 2018.The overall objective of this proposal is to develop a deeper understanding of highly non-equilibrium phonon transport in nanomaterials. During the last few years, as our ability to probe nanoscale thermal and electronic transport has improved, it has come to be recognized that non-equilibrium transport dominates the performance of many emerging nanotechnologies and measurement systems. Experimental techniques such as micro-Raman and micro Brillouin Light Scattering are producing detailed wave-vector resolved phonon transport data which must be interpreted correctly if their true potential is to be unleashed. Though theory and computational predictions are also being developed simultaneously, few direct comparisons of measurements and theory have been made at this granularity and there is little confidence that existing theories are adequate. The project will combine detailed models and experiments for optically-excited phonon transport in graphene, bulk and thin film silicon and other materials with a Bayesian decision framework to develop better theories, interpret emerging experiments correctly, design better experiments and simulations and to quantify the uncertainty in our predictions. A unique feature of the project is the use of classical molecular dynamics (MD) simulations to evaluate model form uncertainty in phonon transport simulations based on the semi-classical phonon Boltzmann transport equation (BTE). Furthermore, by exploiting unique micro-Raman and micro Brillouin Light Scattering measurements being performed UT Austin in a parallel NSF project, we will have a one-of-a-kind opportunity to obtain spatially and mode-resolved phonon transport data that can significantly improve the quality of our models.The research plan includes the use of a Bayesian framework to (i) quantify model form uncertainties due small-perturbation assumptions in the modeling of phonon scattering through calibration with molecular dynamics (ii) calibrate interatomic potentials to spatially and spectrally-

CBET 1404991/1404823/1404919Murthy（Austin的U），Mahadevan（Vanderbilt），Strachan（Purdue），在过去的几年中，在纳米级实验探测物理现象的能力在纳米斯卡尔进行了实验探测。实验技术正在生成有关石墨烯和硅等材料中热传输的详细纳米级数据，但是关于这些数据是否正确解释存在重大疑问。一个问题是，用于解释这些数据的理论对于所涉及的高度非平衡制度来说太简单了。另一个问题是，由于涉及的长度和时间尺度极小，纳米级测量的可变性很大。为了使用实验数据来改善理论，必须充分说明测量不确定性，纳米级制造技术的统计变异性以及材料属性的可变性，并开发一种系统的方法来使用这些不确定数据在当前模型中识别知识差距。在这个项目中，我们建议合并两个迄今为止不同的领域，即决策科学和声子传输模拟，以创建有史以来的第一个决策框架，用于系统开发和改进纳米级热运输理论。这项工作将影响各种各样的消费应用程序，包括微电子，能量转换和能源存储。该项目中开发的研究和仿真工具将通过Purdue的纳米胡ub（Purdue）的纳米胡伯（Nananohub）以及教育模块和教程，以帮助扩大使用。这三所学校将积极参与其现有且高效的计划，以招募妇女和代表性不足的少数群体进入其研究计划。 UT Austin将从这项工作中汲取本科研究项目，以整合到我的In In Itiative中的创新35-分之3的女性中，该计划旨在将新生机械工程批次中女性的百分比提高到2018年的35％。该提议的总体目标是对纳尼纳米体系中高度非平衡语音运输的更深入了解。在过去的几年中，随着我们探测纳米级热和电子传输的能力有所改善，人们已经认识到，非平衡运输占据了许多新兴的纳米技术和测量系统的性能。实验技术（例如微拉曼）和微观布里渊光散射正在产生详细的波弹解析声子传输数据，如果要释放其真正的潜力，必须正确解释它们。尽管理论和计算预测也在同时发展，但在这种粒度上很少进行测量和理论的直接比较，并且很少有信心对现有理论足够足够。 该项目将结合石墨烯，批量和薄膜硅和其他材料的光学兴奋的声子传输的详细模型和实验，以及贝叶斯决策框架，以开发更好的理论，正确解释新兴实验，设计更好的实验和模拟，并量化我们预测的不确定性。 该项目的一个独特特征是使用经典分子动力学（MD）模拟来评估基于半经典声子Boltzmann传输方程（BTE）的声子传输模拟中的模型不确定性。此外，通过在平行的NSF项目中利用独特的微拉曼和微brile素光散射测量测量，我们将有一个机会，可以在空间和模式分解的声子传输数据上获得一个独一无二的机会，这些数据可以显着改善模型的质量。通过用分子动力学校准（II）校准了声子散射的建模