Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

Zunli Mo; Lijun Qiao; Yaling Sun; Hejun Li

doi:10.1016/j.commatsci.2008.12.020

Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

Zunli Mo, Lijun Qiao, Yaling Sun, Hejun Li

School of Materials Sience and Engineering

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core-shell nanoparticles with AgCl as the core and PPy as the conducting shell.

Original language	English
Pages (from-to)	981-985
Number of pages	5
Journal	Computational Materials Science
Volume	45
Issue number	4
DOIs	https://doi.org/10.1016/j.commatsci.2008.12.020
State	Published - Jun 2009

Keywords

Atomistic simulation
Composite
Interface
Mesoscale simulation

Access to Document

10.1016/j.commatsci.2008.12.020

Cite this

@article{090aa2df1c5d4794ac7202edf5b4b342,

title = "Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite",

abstract = "Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core-shell nanoparticles with AgCl as the core and PPy as the conducting shell.",

keywords = "Atomistic simulation, Composite, Interface, Mesoscale simulation",

author = "Zunli Mo and Lijun Qiao and Yaling Sun and Hejun Li",

year = "2009",

month = jun,

doi = "10.1016/j.commatsci.2008.12.020",

language = "英语",

volume = "45",

pages = "981--985",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "4",

}

TY - JOUR

T1 - Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

AU - Mo, Zunli

AU - Qiao, Lijun

AU - Sun, Yaling

AU - Li, Hejun

PY - 2009/6

Y1 - 2009/6

N2 - Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core-shell nanoparticles with AgCl as the core and PPy as the conducting shell.

AB - Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core-shell nanoparticles with AgCl as the core and PPy as the conducting shell.

KW - Atomistic simulation

KW - Composite

KW - Interface

KW - Mesoscale simulation

UR - http://www.scopus.com/inward/record.url?scp=67349124847&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2008.12.020

DO - 10.1016/j.commatsci.2008.12.020

M3 - 文章

AN - SCOPUS:67349124847

SN - 0927-0256

VL - 45

SP - 981

EP - 985

JO - Computational Materials Science

JF - Computational Materials Science

IS - 4

ER -

Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this