• 文献标题:   Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations
  • 文献类型:   Article
  • 作  者:   HUANG YR, CHEN CL, TSENG YH, CHIEN CTC, LIU CW, TAI CC, LIU MH
  • 作者关键词:   grapheneoxide, molecular dynamic, electron transport
  • 出版物名称:   JOURNAL OF MOLECULAR GRAPHICS MODELLING
  • ISSN:   1093-3263 EI 1873-4243
  • 通讯作者地址:   ROC Naval Acad
  • 被引频次:   2
  • DOI:   10.1016/j.jmgm.2019.07.016
  • 出版年:   2019

▎ 摘  要

Molecular dynamics (MD) simulations were carried out to study the physical properties of graphene-oxide (GO) and polydimethylsiloxane (PDMS) interfacial systems. Simulations were performed for GO molecules dispersed into short-chain, long-chain, and long-chain and cross-linked PDMS polymers. Various structural properties, dipole moments and dielectric constants of the graphene-oxide molecules were calculated, which were correlated with the electron transport properties of the GO/PDMS system. The effects of polymer length and type of linkage on transport properties were also examined. (C) 2019 Elsevier Inc. All rights reserved.