Computational study of thermal transport in carbon nanotube based nanocomposites

[33919] zhigileij]碳纳米管（CNTs）的高导热性表明它们是一系列热管理解决方案的有前途的候选者。然而，测量的碳纳米管垫和薄膜的热传输性能范围从热绝缘体的特征到有效的导热体。该项目的目标是对由数千个相互作用的碳纳米管组成的复合垫、薄膜和其他结构的热性能如何取决于碳纳米管的结构排列有一个基本的了解。智力优势：将开发一个模型来模拟热、结构和机械耦合效应，这些效应最终决定了碳纳米管基纳米复合材料的热传输性能。该模型将包括管与管之间相互作用的描述，原子水平的分子动力学模拟将用于指导介观模型的设计。系统的分析将揭示碳纳米管结构与纳米复合材料热输运性能之间的关系。本文还将研究碳纳米管基材料的机械变形对传热的影响，并将其与材料结构特性的变化联系起来。更广泛的影响：这项研究可能有助于其他类型的纳米纤维和纳米线结构的建模，以及生物系统的计算研究。教育计划包括学生参与高性能计算的各个方面，将研究成果纳入研究生和本科高年级课程，并开发一个交互式网站，该网站将为广大受众提供热传递和碳纳米管增强纳米复合材料机械行为之间联系的一般概念的非技术描述。

1033919 ZhigileiThe high thermal conductivity of carbon nanotubes (CNTs) suggests they are a promising candidate for an array of thermal management solutions. However, the measured thermal transport properties of CNT mats and films range from those characteristic of thermal insulators to effective heat conductors. The objective of this project is to develop a fundamental understanding of how the thermal properties of composite mats, films and other structures that consist of thousands of interacting CNTs depend on the structural arrangement of the CNTs. Intellectual Merit: A model will be developed to simulate the coupled thermal, structural, and mechanical effects that ultimately determine the thermal transport properties of CNT-based nanocomposites. The model will include description of tube-to-tube interactions, and atomic-level molecular dynamics simulations will be used to guide the design of a mesoscopic model. Systematic analyses will reveal the relationship between the CNT structure and thermal transport properties of the nanocomposite material. The effect of mechanical deformation of CNT-based materials on heat transfer will also be investigated and related to the changes in the structural characteristics of the materials. Broader impacts: This research may be useful in modeling other types of nanofiber and nanowire structures, as well as in computational studies of biological systems. The educational program involves student participation in various aspects of high-performance computing, incorporation of the research results into graduate and upper-undergraduate courses, and the development of an interactive web-site that will provide a non-technical description of general concepts of the linkage between heat transfer and the mechanical behavior of CNT-reinforced nanocomposite materials to a broad audience.