Figure 4

Configuration of the 683 atom soot model with 2000 water molecules after 100 ps of simulation with the COMPASS force field at 300 K. The soot model structure is indistinguishable from the MD simulation performed without waters of solvation. No movement of the four pyrene molecules from the soot substrate was observed suggesting that partitioning will strongly favor soot in agreement with analytical results.[8] Graphics generated with CrystalMaker.[34]