skip to main content

SciTech ConnectSciTech Connect

Title: Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study

Developing a composite material of polymers and micrometer-sized fillers with higher heat conductance is crucial to realize modular packaging of electronic components at higher densities. Enhancement mechanisms of the heat conductance of the polymer-filler interfaces by adding the surface-coupling agent in such a polymer composite material are investigated through the non-equilibrium molecular dynamics (MD) simulation. A simulation system is composed of α-alumina as the filler, bisphenol-A epoxy molecules as the polymers, and model molecules for the surface-coupling agent. The inter-atomic potential between the α-alumina and surface-coupling molecule, which is essential in the present MD simulation, is constructed to reproduce the calculated energies with the electronic density-functional theory. Through the non-equilibrium MD simulation runs, we find that the thermal resistance at the interface decreases significantly by increasing either number or lengths of the surface-coupling molecules and that the effective thermal conductivity of the system approaches to the theoretical value corresponding to zero thermal-resistance at the interface. Detailed analyses about the atomic configurations and local temperatures around the interface are performed to identify heat-transfer routes through the interface.
Authors:
 [1] ;  [2] ; ; ;  [3] ; ;  [1]
  1. DENSO CORPORATION, Kariya, Aichi 448-8661 (Japan)
  2. (Japan)
  3. Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555 (Japan)
Publication Date:
OSTI Identifier:
22258765
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM OXIDES; COMPOSITE MATERIALS; COUPLING; DENSITY FUNCTIONAL METHOD; ENERGY LOSSES; EPOXIDES; HEAT; HEAT TRANSFER; MOLECULAR DYNAMICS METHOD; POLYMERS; SIMULATION; THERMAL CONDUCTIVITY; THERMAL DIFFUSIVITY