Multiscale Computational Design of Active Thermal Interfaces Leveraging Quantum Phenomena

利用量子现象的主动热界面的多尺度计算设计

• 批准号: 1250192
• 负责人: Sanjiv Sinha
• 金额: $ 48.5万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1250192&HistoricalAwards=false
• 关键词: Multiscale; Computational; Design; Active; Thermal

#1250192SinhaResearch Summary: The project proposes (1) a new concept for interfacial thermal energy transport based on quantum mechanical resonant energy exchange mechanisms active at the nano and atomic scale, and (2) the development of a multiscale computational framework to assess the potential and optimize the design of such an interface. Traditionally, interfacial conductivity is engineered by passive mechanisms, relying on phonon matching to assist conductional across two surfaces. Instead, the project proposes to investigate an additional energy exchange mechanism between the surfaces mediated by resonant dipole-dipole interactions between molecular layers bonded to the two surfaces. The interface concepts explored are electronic and vibrational energy exchange mechanism between a solid and molecular adsorbates, and electronic energy exchange mechanisms between two surfaces in close proximity. Assessing and optimizing the design requires linking multiple scales in thermal transport from angstrom quantum scales to sub-micrometer phonon mean free path scales. Intellectual Merit: It is commonly believed that conventional solid-solid heat conduction offers the best option for thermal transfer across an interface. This work will critically investigate whether active interface design has the potential for enhanced thermal conduction beyond the solid-solid limit. The interface design proposed links a numbers of active phenomena operative at variety of length scales, and inherently requires a multiscale approach. These techniques to be implemented include first-principles methods (density functional theory, quantum Monte Carlo), molecular dynamics simulations, and continuum level modeling based on Maxwell's equations. The team consists of two active researchers in nanoscale transport phenomena and in first-principles modeling of materials. Broader Impact: Across a variety of arenas including microelectronics and large scale applications, interfaces are the limited factor for heat transport. This proposal considers a fundamentally new and potentially transformative approach to interfacial thermal conductional based on resonant energy transfer processes. The research proposed here will also be complemented by a number of synergistic teaching activities: (1) Creating a series of six java applets entitled Nanoscale Thermal Transport at Interfaces meant for use as a university-level teaching tool, that will be made available to educators via PI websites and through publication in an education journal. (2) The proposed research will provide the opportunity for the training and development of two graduate students in the multidisciplinary fields of nanosciences, transport phenomena, and multiscale modeling. (3) Undergraduate researchers will be involved and exposed to this new field of study. (4) For the duration of the program, the PIs will coordinate a full-day workshop, including modeling demonstrations, laboratory tours, and hands-on activities, to take place during the GIRRLS Exploring Science and Engineering Camp, held every summer at the University of Illinois Campus Middle School for Girls. (5) The research findings will be disseminated in peer-reviewed, archival journals and presented at conferences.

#1250192SinhaResearch摘要：该项目提出了（1）基于在纳米和原子尺度上活跃的量子力学共振能量交换机制的界面热能传输的新概念，以及（2）多尺度计算框架的开发，以评估这种界面的潜力和优化设计。 传统上，界面导电性是通过被动机制设计的，依赖于声子匹配来帮助两个表面之间的导电。 相反，该项目提出研究表面之间的额外能量交换机制，该机制由结合到两个表面的分子层之间的共振偶极-偶极相互作用介导。 探讨的界面概念是固体和分子吸附物之间的电子和振动能量交换机制，以及两个表面之间的电子能量交换机制。 评估和优化的设计需要连接从埃量子尺度到亚微米声子平均自由程尺度的热输运的多个尺度。 智力优势： 人们普遍认为，传统的固-固热传导为跨界面的热传递提供了最佳选择。 这项工作将严格调查是否主动界面设计有可能增强热传导超过固-固极限。 建议的接口设计链接了一些活跃的现象，在各种长度尺度的操作，本质上需要一个多尺度的方法。 这些技术包括第一性原理方法（密度泛函理论，量子蒙特卡罗），分子动力学模拟，和连续水平的建模基础上麦克斯韦方程。 该团队由两名活跃的研究人员组成，他们研究纳米级传输现象和材料的第一性原理建模。 更广泛的影响：在包括微电子和大规模应用在内的各种领域中，接口是热传输的限制因素。 该建议认为，一个全新的和潜在的变革性的方法，界面热传导的基础上共振能量转移过程。 这里提出的研究还将通过一些协同教学活动来补充：（1）创建一系列六个java小程序，题为“界面处的纳米尺度热传输”，作为大学级教学工具，将通过PI网站和教育期刊向教育工作者提供。 (2)拟议的研究将提供机会，为两名研究生的培训和发展在纳米科学，传输现象和多尺度建模的多学科领域。 (3)本科研究人员将参与并接触到这个新的研究领域。 (4)在计划期间，PI将协调一个全天的研讨会，包括建模演示，实验室图尔斯之旅和动手活动，在GIRRLS探索科学和工程营期间举行，每年夏天在伊利诺伊大学校园中学举行。(5)研究结果将在同行评审的档案期刊上传播，并在会议上提出。