  The present work refers to a simulation study on nanoconfined polymers in
polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer
separation. We indeed apply reverse nonequlibrium molecular dynamics
simulations (RNEMD) to investigate thermal conductivity of polyamide oligomers
which is confined by MoS 2 bilayers. The polymer thermal conductivity can be
considerably enhanced when polymer chains are confined by MoS 2 sheets, in
particular such behavior is more obvious for charged surfaces. The presence of
the MoS 2 surfaces leads to well- ordering of polymer chains as well as denser
packing which is an increase in {\lambda} in the polymer network via the use of
MoS 2 surface confinement. Polymer chains elongation as well as their
preferential alignment parallel to the MoS 2 surfaces indicates that {\lambda}
in the polymer domain of the considered nanocomposites is larger than the one
in the pure polymer phase. Additionally, our results of number of hydrogen
bonds (HBs) in confined polymer chains suggest that a combined effect of the
mentioned structural modification and enlarged values of HBs may cooperatively
contribute to high polymer thermal conductivity facilitating phonon transport.
Results reported here suggest a significant manner to design of confined
polymer-MoS 2 composites for a wide variety range of applications.
