Modeling of Nanotoxicity by Ruhong Zhou

Author:Ruhong Zhou
Language: eng
Format: epub
Publisher: Springer International Publishing, Cham

The two different monomer separation mechanisms observed in simulations appear to depend on the instantaneous orientation of the graphyne surface with respect to the dimer interface. When the graphyne surface is approximately parallel to the dimer interface at the moment of separation (Sim-4), the monomers simultaneously move to opposite sides of the graphyne sheet. On the other hand, when separation occurs with the graphyne surface in a far-from-parallel configuration (Sim-1), one monomer can be drawn onto graphyne’s surface first (a movement accompanying the separation event), leaving the other monomer to adsorb onto the graphyne sheet at a later time.

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