Figure 6: MD simulations.
From: Effect of defects on the intrinsic strength and stiffness of graphene
(a) Simulation box with oxygen atoms (in red color) and carbon atoms (in grey colour) at time=0 ps. (b) At the end of initial equilibration of graphene sheet (time=2 ps). (c) During the plasma treatment (time=6.2 ps). (d) At the end of the simulation (time=400 ps). (e) Calculated 2D elastic modulus and ultimate strength for the structures generated in the simulation with 1,000 initial oxygen atoms and 1,500 carbon atoms in the graphene sheet. (f) Series of snapshots at various times in the simulation showing chemisorption of oxygen as carbonyl, epoxide and ether groups and structural reorganization of the graphene lattice leading to the removal of carbon atoms in the form of carbon dioxide at 279.2 and 320.6 ps. (g) An example of defect coalescence (at 338.6 ps) initiated by an ether group.
