Figure 2From: Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyreneMM+ energy-minimized structure of pyrene molecules interacting with the 683 atom soot model from ref. 1. Orientation of pyrene molecules is predominantly end-on indicating that the H atoms of the pyrene are bonding with the oxygen atoms and aromatic groups of the soot model. Graphics generated with CrystalMaker.[34]Back to article page