Evaluating the performance of reaxff potentials for sp systems (graphene, carbon nanotubes, fullerenes) and a new reaxff potential

HIGHLIGHTS

  • who: . and collaborators from the University, India have published the research work: Evaluating the performance of ReaxFF potentials for sp systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential, in the Journal: (JOURNAL)
  • what: The subsequent evolution brings improvements in this respect: C-2013 was developed to replace CHO-2008 for the study of carbon condensed phases (Jensen et_al ; Srinivasan et_al ), while CHO-2016 was aimed at improving the performances on small hydrocarbons (Ashraf and van Duin ). The authors test the performance of the above mentioned ReaxFFs, i.e. potentials -(9) and GR-RDX . . .

     

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