期刊
SURFACE SCIENCE
卷 605, 期 17-18, 页码 1616-1620出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2011.02.011
关键词
Graphene; Self-assembly; Water; Molecular dynamics simulation; Potential of mean force; Hydrogen bond
资金
- NSF [0120978, 0328 162, 0810294, 0852657, 0915718]
- Direct For Computer & Info Scie & Enginr
- Division of Computing and Communication Foundations [0915718] Funding Source: National Science Foundation
- Direct For Computer & Info Scie & Enginr
- Division of Computing and Communication Foundations [0810294] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0852657] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0120978] Funding Source: National Science Foundation
Given the technological significance of graphene, various aspects of graphene have been recently explored. Here, we demonstrate the self-assembly of graphene fragments in water using molecular dynamics simulation. We observe that graphene fragments dispersed in water are assembled into a single aggregate. The assembly process is investigated by using the potential of mean force analysis and the significance of the enthalpic and entropic contributions is described. Other fundamental quantities such as hydrogen bonding and excluded volume are also examined. We anticipate that the fundamental finding in this paper can be extended to design the assembly process of complex carbon-based structures. (C) 2011 Elsevier B.V. All rights reserved.
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