Configuration dependency of attached epoxy groups on graphene oxide reduction: A molecular dynamics simulation

Kyung Han Yun; Yubin Hwang; Minho Lee; Heechae Choi; Dong Su Yoo; Eung Kwan Lee; Sung Beom Cho; Yong Chae Chung

doi:10.1143/JJAP.51.06FD14

Configuration dependency of attached epoxy groups on graphene oxide reduction: A molecular dynamics simulation

Kyung Han Yun^*
, Yubin Hwang
, Minho Lee
, Heechae Choi
, Dong Su Yoo
, Eung Kwan Lee
, Sung Beom Cho
, Yong Chae Chung

^*Corresponding author for this work

Hanyang University

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

Abstract

The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by a form of O ₂ gas if they were initially in close distance. Through comparing reduction results of graphene oxide with different densities of the nearest neighboring epoxy pairs, we confirmed that the amount of released O ₂ gas has a clear tendency to increase with a higher density of epoxy pairs in close distance on a graphene oxide sheet.

Original language	English
Article number	06FD14
Journal	Japanese Journal of Applied Physics
Volume	51
Issue number	6 PART 2
DOIs	https://doi.org/10.1143/JJAP.51.06FD14
Publication status	Published - Jun 2012
Externally published	Yes

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10.1143/JJAP.51.06FD14

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title = "Configuration dependency of attached epoxy groups on graphene oxide reduction: A molecular dynamics simulation",

abstract = "The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by a form of O 2 gas if they were initially in close distance. Through comparing reduction results of graphene oxide with different densities of the nearest neighboring epoxy pairs, we confirmed that the amount of released O 2 gas has a clear tendency to increase with a higher density of epoxy pairs in close distance on a graphene oxide sheet.",

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T1 - Configuration dependency of attached epoxy groups on graphene oxide reduction

T2 - A molecular dynamics simulation

AU - Yun, Kyung Han

AU - Hwang, Yubin

AU - Lee, Minho

AU - Choi, Heechae

AU - Yoo, Dong Su

AU - Lee, Eung Kwan

AU - Cho, Sung Beom

AU - Chung, Yong Chae

PY - 2012/6

Y1 - 2012/6

N2 - The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by a form of O 2 gas if they were initially in close distance. Through comparing reduction results of graphene oxide with different densities of the nearest neighboring epoxy pairs, we confirmed that the amount of released O 2 gas has a clear tendency to increase with a higher density of epoxy pairs in close distance on a graphene oxide sheet.

AB - The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by a form of O 2 gas if they were initially in close distance. Through comparing reduction results of graphene oxide with different densities of the nearest neighboring epoxy pairs, we confirmed that the amount of released O 2 gas has a clear tendency to increase with a higher density of epoxy pairs in close distance on a graphene oxide sheet.

UR - https://www.scopus.com/pages/publications/84863308628

U2 - 10.1143/JJAP.51.06FD14

DO - 10.1143/JJAP.51.06FD14

M3 - Article

AN - SCOPUS:84863308628

SN - 0021-4922

VL - 51

JO - Japanese Journal of Applied Physics

JF - Japanese Journal of Applied Physics

IS - 6 PART 2

M1 - 06FD14

ER -

Configuration dependency of attached epoxy groups on graphene oxide reduction: A molecular dynamics simulation

Abstract

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