(190y) Molecular Simulation of the Nucleation and Growth of C60 Nanoparticles From the Supersaturated Vapor and From the Undercooled Liquid
AIChE Annual Meeting
2011
2011 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Monday, October 17, 2011 - 6:00pm to 8:00pm
Using molecular simulation, we study the molecular mechanisms underlying the nucleation and growth of C60 nanoparticles from the supersaturated vapor and from the undercooled liquid. We show that in both cases, nucleation proceeds through the formation of small clusters composed of the metastable hexagonal close-packed (HCP) polymorph. Finally, we observe two different types of growth leading either to crystallites dominated either by the metastable HCP polymorph or by the stable face-centered cubic (FCC) polymorph.