Journal
BRAZILIAN JOURNAL OF PHYSICS
Volume 45, Issue 1, Pages 10-18Publisher
SPRINGER
DOI: 10.1007/s13538-014-0278-7
Keywords
Nanocomposites; Polymer; Single-walled carbon nanotube; Wrapping; Molecular dynamics simulation
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By using molecular dynamics simulations, the interaction between a single-walled carbon nanotube and three different polymers has been studied in this work. The effects of various parameters such as the nanotube geometry and temperature on the interaction energy and radius of gyration of polymers have been explored. By studying the snapshots of polymers along the single-walled carbon nanotube, it has been shown that 50 ps can be considered as a suitable time after which the shape of polymer chains around the nanotube remains almost unchanged. It is revealed that the effect of temperature on the interaction energy and radius of gyration of polymers in the range of 250 to 500 K is not significant Also, it is shown that the interaction energy depends on the nanotube diameter.
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