Journal article
ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study
Abstract
A parametric study of ReaxFF for molecular dynamics simulation of graphitization of amorphous carbon was conducted. The responses to different initial amorphous carbon configurations, simulation time steps, simulated temperatures, and ReaxFF parameter sets were investigated. The results showed that a time step shorter than 0.2 fs is sufficient for the ReaxFF simulation of carbon using both Chenoweth 2008 and Srinivasan 2015 parameter sets. The …
Authors
Li K; Zhang H; Li G; Zhang J; Bouhadja M; Liu Z; Skelton AA; Barati M
Journal
Journal of Chemical Theory and Computation, Vol. 14, No. 5, pp. 2322–2331
Publisher
American Chemical Society (ACS)
Publication Date
May 8, 2018
DOI
10.1021/acs.jctc.7b01296
ISSN
1549-9618