title: Adsorption of poly(ethylene succinate) chain onto graphene nanosheets: A molecular simulation.
abstract: Understanding the interaction between single polymer chain and graphene nanosheets at local and global length scales is essential for it underlies the mesoscopic properties of polymer nanocomposites. A computational attempt was then performed using atomistic molecular dynamics simulation to gain physical insights into behavior of a model aliphatic polyester, poly(ethylene succinate), single chain near graphene nanosheets, where the effects of the polymer chain length, graphene functionalization, and temperature on conformational properties of the polymer were studied comparatively. Graphene functionalization was carried out through extending the parameters set of an all-atom force field. The results showed a significant conformational transition of the polymer chain from three-dimensional statistical coil, in initial state, to two-dimensional fold, in final state, during adsorption on graphene. The conformational order, overall shape, end-to-end separation statistics, and mobility of the polymer chain were found to be influenced by the graphene functionalization, temperature, and polymer chain length. Furthermore, the polymer chain dynamics mode during adsorption on graphene was observed to transit from normal diffusive to slow subdiffusive mode. The findings from this computational study could shed light on the physics of the early stages of aliphatic polyester chain organization induced by graphene.
authors: Department of Chemical Engineering, Isfahan University of Technology, 84156-83111 Esfahan, Iran.
authors: Payam
authors: P
authors: Kelich
authors: Department of Chemical Engineering, Isfahan University of Technology, 84156-83111 Esfahan, Iran. Electronic address: asadinezhad@cc.iut.ac.ir.
authors: Ahmad
authors: A
authors: Asadinezhad
mesh_terms: D000327:Adsorption; D006108:Graphite / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry*; D011095:Polyethylenes / Q000737:chemistry*; D013386:Succinates / Q000737:chemistry*; D013997:Time Factors
chemical_list: D011095:Polyethylenes; D013386:Succinates; C443715:poly(ethylene succinate); D006108:Graphite
keywords: Graphene; Molecular dynamics; Poly (ethylene succinate); Polymer adsorption; Simulation