Computational study of thermal transport in carbon nanotube based nanocomposites

University Of Virginia Main Campus, Charlottesville VA

Investigators

Abstract

1033919 Zhigilei The 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.