A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

Hua Yang; Zhong Yuan Lu; Ze Sheng Li; Chia Chung Sun

doi:10.1007/s00894-005-0064-0

A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

Hua Yang, Zhong Yuan Lu, Ze Sheng Li, Chia Chung Sun

Jilin University

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

7 Citations (Scopus)

Abstract

Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N.

Original language	English
Pages (from-to)	432-435
Number of pages	4
Journal	Journal of Molecular Modeling
Volume	12
Issue number	4
DOIs	https://doi.org/10.1007/s00894-005-0064-0
Publication status	Published - Aug 2006
Externally published	Yes

Keywords

Graphite surface
Molecular dynamics
Surface diffusion

Access to Document

10.1007/s00894-005-0064-0

Cite this

@article{ea3e2efd3c5b4477b9294e8ff0717cfa,

title = "A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface",

abstract = "Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N.",

keywords = "Graphite surface, Molecular dynamics, Surface diffusion",

author = "Hua Yang and Lu, {Zhong Yuan} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2006",

month = aug,

doi = "10.1007/s00894-005-0064-0",

language = "English",

volume = "12",

pages = "432--435",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer Verlag",

number = "4",

}

TY - JOUR

T1 - A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

AU - Yang, Hua

AU - Lu, Zhong Yuan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2006/8

Y1 - 2006/8

N2 - Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N.

AB - Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N.

KW - Graphite surface

KW - Molecular dynamics

KW - Surface diffusion

UR - http://www.scopus.com/inward/record.url?scp=33644759607&partnerID=8YFLogxK

U2 - 10.1007/s00894-005-0064-0

DO - 10.1007/s00894-005-0064-0

M3 - Article

C2 - 16365770

AN - SCOPUS:33644759607

SN - 1610-2940

VL - 12

SP - 432

EP - 435

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 4

ER -

A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this