Skip to main content
Figure 3 | Geochemical Transactions

Figure 3

From: Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene

Figure 3

Configuration of the 2732 atom soot model after 100 ps of simulation with the COMPASS force field at 300 K. Sixteen pyrene molecules included in the simulation with the soot oriented themselves in parallel to soot layering with indistinguishable interlayer spacings suggesting that pyrene could fit into voids of the soot without disrupting the structure. Note: the rendering has been changed to a stick configuration to better highlight the layering. Graphics generated with CrystalMaker.[34]

Back to article page

Geochemical Transactions

ISSN: 1467-4866

Contact us