Nucleation of carbon nanostructures: Molecular dynamics with reactive potentials

GM Galiullina and ND Orekhov and VV Stegailov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, UNSP 012033 (2016).

DOI: 10.1088/1742-6596/774/1/012033

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.

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