Nucleation of carbon nanostructures: Molecular dynamics with reactive potentials

31st International Conference on Equations of State for Matter

Galiullina, G.M.^1 ; Orekhov, N.D.^1 ; Stegailov, V.V.^1

Joint Institute for High Temperatures of the Russian Academy of Sciences, Izhorskaya 13, Moscow

125412, Russia^1

关键词: Carbon Nanostructures;    Computer calculation;    Gasphase;    Molecular dynamics methods;    Nucleation process;    Reactive potentials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/774/1/012033/pdf
DOI  :  10.1088/1742-6596/774/1/012033

来源: IOP

【 摘 要 】

In this paper, we present our first results in the study of the details of nucleation in the homogeneous carbon gas phase using computer calculations with molecular dynamics methods. Direct and controlled molecular-dynamics approaches are used and two reactive potentials (ReaxFF and AIREBO) are compared. The calculations have shown that the nucleation process in the AIREBO model is going more actively than in the ReaxFF one.