|本期目录/Table of Contents|

[1]付翠利,杨晓宁.水溶液中石墨烯剥离的分子动力学模拟[J].南京工业大学学报(自然科学版),2013,35(04):87-90.[doi:10.3969/j.issn.1671-7627.2013.04.018]
 FU Cuili,YANG Xiaoning.Molecular dynamics simulation of graphene exfoliation in water[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2013,35(04):87-90.[doi:10.3969/j.issn.1671-7627.2013.04.018]
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水溶液中石墨烯剥离的分子动力学模拟()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
35
期数:
2013年04期
页码:
87-90
栏目:
出版日期:
2013-07-01

文章信息/Info

Title:
Molecular dynamics simulation of graphene exfoliation in water
文章编号:
1671-7627(2013)04-0087-04
作者:
付翠利杨晓宁
南京工业大学 化学化工学院 材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
FU CuiliYANG Xiaoning
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
石墨烯 自由能 分子动力学模拟
Keywords:
graphene free energy molecular dynamics simulation
分类号:
O647
DOI:
10.3969/j.issn.1671-7627.2013.04.018
文献标志码:
A
摘要:
通过分子动力学模拟方法研究柔性石墨烯在水溶液中剥离的热力学机制。为了表征石墨烯与水溶剂之间的相互作用,研究了石墨烯周围水溶剂的结构性质; 通过施加外力的方法剥离石墨模型中最外层的石墨烯,计算剥离过程中体系自由能的变化,并对剥离过程中微观结构变化以及石墨烯周围水溶剂结构性质进行分析。结果表明:石墨烯与水之间的相互作用较小; 剥离石墨烯需要克服一定的能垒; 石墨烯之间的相互作用决定了自由能能垒的大小,溶剂诱导的贡献对剥离起到促进作用; 受限区域内的水溶剂分子对剥离起到重要的作用。
Abstract:
The thermodynamics mechanism for exfoliating a flexible graphene layer in water media was investigated using molecular dynamics simulation.To characterize the interactions between water solvent molecules and graphene,the structure properties of the water around graphene were discussed,the change of the free energy of the system was calculated,the microstructure change in the process of stripping and the structure properties of water solvent around grephene were analyzed.The results showed that the interaction between graphene and the water was very small.There existed a significant free energy barrier hindering exfoliation.The decomposition of the free energy showed that the interaction between graphene sheets mainly determined the free energy barrier.The solvent provided a favorable contribution to exfoliation,and the confined solvent played an important role in graphene exfoliation.

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备注/Memo

备注/Memo:
收稿日期:2012-06-02
基金项目:国家自然科学基金(21176114, 20976079); 江苏省自然科学基金(BK2009359)
作者简介:付翠利(1986—),女,山东济宁人,硕士,主要研究方向为分子模拟; 杨晓宁(联系人),教授,E-mail:yangxia@njut.edu.cn..
更新日期/Last Update: 2013-07-07