Designing high thermal conductivity of cross-linked epoxy resinviamolecular dynamics simulations

R Huo and ZY Zhang and N Athir and YH Fan and J Liu and L Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19735-19745 (2020).

DOI: 10.1039/d0cp02819c

Coarse-grained (CG) non-equilibrium molecular dynamics simulation was used to study the thermal conductivity of a cross-linked network composed of epoxy resin (E51) and polyether amine (PEA). By probing the mechanism of heat transfer in the cross-linked epoxy resin, we systematically explored the effects of the crosslinking degree, chain length and multi-functional groups of the curing agent on the thermal conductivity behavior. Our results indicate that the thermal conductivity is mainly dependent on the chain length and the functional groups of the curing agent. A shorter chain length and a curing agent with more functional groups contribute to higher thermal conductivity, while the crosslinking degree has a negligible effect. Moreover, it is revealed that the thermal conductivity is manipulated by the non-bonding interaction energy (E-pair) and the vibrational density. In general, our work could provide some guidelines for the design and fabrication of a cross-linked epoxy network with high thermal conductivity.

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