Abstract
The conformational properties of semiflexible polymer chains at their interface with nanoscale organic fillers are classified as a challenging subject due to the vast complexities involved, apart from being the most critical phase of transcrystallization. An extensive computational effort based on atomistic molecular dynamics has been undertaken in this study in order to elucidate the behavior of a single chain of a model aliphatic polyester, poly(ethylene succinate), in the vicinity of a single-walled carbon nanotube to gain new physical insights into the conformational characteristics of this type of polymer. The core finding is that the polymer chain transits from a coiled to a folded shape in the process of adsorption on the nanotube surface being a compromise of the dominant van der Waals interactions and the chain configurational entropy. Varying temperature and chain length, as well as the nanotube curvature, has been highlighted to be influential on chain order parameter and spatial arrangement. C...
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