Atomistic molecular dynamics simulation of grapheneisoprene nanocomposites

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Author list: Chanlert P., Wong-Ekkabut J., Liewrian W., Sutthibutpong T.

Publisher: IOP Publishing

Publication year: 2018

Volume number: 1144

Issue number: 1

ISSN: 1742-6588

eISSN: 1742-6596

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85059444578&doi=10.1088%2f1742-6596%2f1144%2f1%2f012074&partnerID=40&md5=bc43ee330b0b4bda0c4836dafe3ba93f

Languages: English-Great Britain (EN-GB)

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Abstract

A series of atomistic molecular dynamics simulations were performed for 4-mer isoprene molecules confined between graphene sheets with varied graphene separations in order to observe the finite size effects arose from the van der Waals interactions between the isoprene oligomer, forming high density shells at the graphene interfaces. For the small confinement regions, 1.24 nm and 2.21 nm, local density of isoprene at the graphene interface becomes higher than 10 times the bulk density. These results provided the further insights towards the rational design of nanostructures based on graphene sheets and natural rubber polymer. ฉ Published under licence by IOP Publishing Ltd.

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