1.
J Mol Graph Model
; 92: 236-242, 2019 11.
Artículo
en Inglés
| MEDLINE
| ID: mdl-31404877
RESUMEN
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.