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The present work refers to a simulation study on nanoconfined polymers inpolymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayerseparation. We indeed apply reverse nonequlibrium molecular dynamicssimulations (RNEMD) to investigate thermal conductivity of polyamide oligomerswhich is confined by MoS 2 bilayers. The polymer thermal conductivity can beconsiderably enhanced when polymer chains are confined by MoS 2 sheets, inparticular such behavior is more obvious for charged surfaces. The presence ofthe MoS 2 surfaces leads to well- ordering of polymer chains as well as denserpacking which is an increase in {\lambda} in the polymer network via the use ofMoS 2 surface confinement. Polymer chains elongation as well as theirpreferential alignment parallel to the MoS 2 surfaces indicates that {\lambda}in the polymer domain of the considered nanocomposites is larger than the onein the pure polymer phase. Additionally, our results of number of hydrogenbonds (HBs) in confined polymer chains suggest that a combined effect of thementioned structural modification and enlarged values of HBs may cooperativelycontribute to high polymer thermal conductivity facilitating phonon transport.Results reported here suggest a significant manner to design of confinedpolymer-MoS 2 composites for a wide variety range of applications.

Significantly enhanced polymer thermal conductivity by confining effect through bilayer MoS2 Surfaces