Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations

Yu-Ren Huang; Cheng-Lung Chen; Yu-Hui Tseng; Chung-Te Chang Chien; Chuan-Wen Liu; Chung-Chieh Tai; Min-Hsien Liu

doi:10.1016/j.jmgm.2019.07.016

Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations

J Mol Graph Model. 2019 Nov:92:236-242. doi: 10.1016/j.jmgm.2019.07.016. Epub 2019 Aug 5.

Authors

Yu-Ren Huang¹, Cheng-Lung Chen², Yu-Hui Tseng², Chung-Te Chang Chien², Chuan-Wen Liu³, Chung-Chieh Tai⁴, Min-Hsien Liu³

Affiliations

¹ Department of Applied Science, R.O.C. Naval Academy, No. 669, Junxiao Rd., Zuoying District, Kaoshiung City 813, Taiwan, ROC. Electronic address: g971101@yahoo.com.tw.
² Department of Chemistry, National Sun Yat-Sen University, Kaohsiung, Taiwan, ROC, 80424.
³ Department of Chemical and Materials Engineering, Chung-Cheng Institute of Technology, National Defense University, Taoyuan 335, Taiwan, ROC.
⁴ Department of Marine Mechanical Engineering, R.O.C Naval Academy, No. 669, Junxiao Rd., Zuoying District, Kaoshiung City 813, Taiwan, ROC.

PMID: 31404877
DOI: 10.1016/j.jmgm.2019.07.016

Abstract

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.

Keywords: Electron transport; Graphene-oxide; Molecular dynamics.

MeSH terms

Algorithms
Electron Transport*
Graphite / chemistry*
Models, Molecular
Molecular Dynamics Simulation*
Molecular Structure
Nanocomposites / chemistry*

Substances

graphene oxide
Graphite