• 文献标题:   Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes
  • 文献类型:   Article
  • 作  者:   BRANDOLT R, PAUPITZ R
  • 作者关键词:   molecular dynamic, collision, graphene, graphenylene, porous graphene, reaxff, airebo
  • 出版物名称:   JOURNAL OF MOLECULAR GRAPHICS MODELLING
  • ISSN:   1093-3263 EI 1873-4243
  • 通讯作者地址:   Sao Paulo State Univ UNESP
  • 被引频次:   0
  • DOI:   10.1016/j.jmgm.2020.107664
  • 出版年:   2020

▎ 摘  要

A comparative study regarding the behavior of graphene, porous graphene and graphenylene monolayers under high energy impact is reported. Our results were obtained using a computational model constructed to perform investigations of the dynamics of high velocity fullerenes colliding with free standing sheets of those materials. We employed fully reactive molecular dynamics simulations in which the interatomic interactions were described using ReaxFF force field. During the simulations, free standing monolayers of the investigated materials were submitted to collision with a C60 fullerene molecule at impact angles within the range 0 degrees