• 文献标题:   Theoretical approaches to graphene and graphene-based materials
  • 文献类型:   Review
  • 作  者:   ZHANG T, XUE QZ, ZHANG S, DONG MD
  • 作者关键词:   graphene, composite, modeling, simulation, propertie
  • 出版物名称:   NANO TODAY
  • ISSN:   1748-0132 EI 1878-044X
  • 通讯作者地址:   China Univ Petr
  • 被引频次:   86
  • DOI:   10.1016/j.nantod.2012.04.006
  • 出版年:   2012

▎ 摘  要

Graphene with its peculiar and exceptional properties has been widely used in the preparation of next generation functional nanocomposites. However, future development of graphene and graphene-based composites crucially depends on the fundamental understandings of their hierarchical structures and dynamical behaviors provided by multiscale modeling and simulation. In the beginning of this review, some computational methods that have been applied extensively in the area of graphene and graphene-based composites are introduced, covering from Quantum Chemistry approach, Molecular Dynamics method to Monte Carlo simulation technique. Then the applications of these methods to various aspects of graphene and graphene-based composites are discussed in some detail. Particular emphasis is laid on researches that explore the physical properties, interacting mechanisms, and potential applications of graphene-based materials. Finally, future challenges and perspectives in modeling and simulation of graphene-based composites are addressed. (C) 2012 Elsevier Ltd. All rights reserved.