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Figure 1 | Geochemical Transactions

Figure 1

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

Figure 1

(a) Energy minimized structure of the 683 atom soot model of ref. 1 with the COMPASS force field in Cerius[2]. (ref. 17). C atoms are blue, H are red and O are green, (b) Resulting structure of MD simulation on 683 atom soot model with four pyrene molecules at 300 K for 100 ps with the COMPASS force field in Cerius[2] (ref. 17) starting with energy minimized structure in (a). Graphics generated with CrystalMaker.[34]

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Geochemical Transactions

ISSN: 1467-4866

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