Molecular dynamics simulations of the adsorption of polymer chains on graphyne and its family

S Mehran and S Rouhi and K Salmalian, PHYSICA B-CONDENSED MATTER, 456, 41-49 (2015).

DOI: 10.1016/j.physb.2014.08.017

Molecular dynamics simulations are used to study the adsorption of polypropylene chains on the graphene, graphyne and its family. The effects of nanosheet side length, aspect ratio, temperature and number of repeat units are studied. It is shown that the nanosheets with more acetylene bonds have weaker bonding with polymer chains. Besides, the effects of side length and aspect ratio variation on the polymer/graphene interactions are lower than that of polymer/other studied nanosheet. Investigating the effect of temperature on the polypropylene/nanosheet interactions, it is shown that adsorption of polymer chain on the graphyne and its family is approximately independent of temperature. Moreover, it is seen that due to uniform structure of graphene, polymer chains with different repeat units are adsorbed on its surface by uniform shapes. (C) 2014 Elsevier B.V. All rights reserved.

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