We used molecular dynamics simulations to calculate the thermal conductivity of polyethylene chains, by employing the widely used Green-Kubo formula. The simulations used the AIREBO potential and employ periodic boundary conditions to mimic the dynamics of an infinite chain. In this limiting case, we observed that when the simulation domain is large enough the thermal conductivity diverges. The results do suggest that single polymer chains intrinsically have high thermal conductivity. Although polymers are generally known to have low thermal conductivity, our observation of divergent thermal conductivity in a single chain suggests that high thermal conductivity polymer materials can be engineered, which would be of interest to a wide range of applications.

Abstract Type
poster
Primary Author
Asegun Henry
University
Massachusetts Institute of Technology
Abstract Title
Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations
Abstract Author(s)
Asegun Henry, Gang Chen
Username
henry
Fellowship Year
2005
First Name
Asegun
Last Name
Henry
Program
CSGF
Area of Study
Mechanical Engineering
Poster Group
Group 1
Poster Number
37