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. 2016 Oct 6;6:34419. doi: 10.1038/srep34419

Figure 12. Snapshots from DFTB-MD simulations, showing the interaction of an OH radical with the radical site in MO, surrounded by water molecules.

Figure 12

An OH radical is initially placed near the CH2 radical (i.e., at a distance of dC-O = 3.76 Å, see (a)) and after travelling through the water layer (i.e., after ~185 fs) it finally reacts with this site and forms an alcohol group (b). The water molecules are shown in greyish green color, for the sake of clarity.