In:
e-Polymers, Walter de Gruyter GmbH, Vol. 14, No. 3 ( 2014-05-1), p. 169-176
Abstract:
Based on the geometries from molecular dynamics simulations and a package compiled by us, the interactions between graphene nanosheet (GNS) and nine types of flexible polymers have been investigated with force field. Both the van der Waals (vdW) interaction and the electrostatic interaction (EI) for two same polymer chains and between a polymer and a GNS were calculated and compared. The effect of cut-off distance was explored. It was found that the cut-off distance plays a significant role in EI energy, but a less important role in vdW energy when the cut-off distance is over 9.5 Å. The reasonable cut-off distances for EI and vdW interactions for simulation are suggested.
Type of Medium:
Online Resource
ISSN:
1618-7229
,
2197-4586
DOI:
10.1515/epoly-2013-0090
Language:
Unknown
Publisher:
Walter de Gruyter GmbH
Publication Date:
2014
detail.hit.zdb_id:
2060396-4
Permalink