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

@inproceedings{Kubicki2000MolecularMA,
  title={Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene},
  author={James D. Kubicki},
  year={2000}
}
Molecular simulations (energy minimizations and molecular dynamics) of an n-hexane soot model developed by Smith and co-workers (M. S. Akhter, A. R. Chughtai and D. M. Smith, Appl. Spectrosc., 1985, 39, 143; ref. 1) were performed. The MM+ (N. L. Allinger, J. Am. Chem. Soc., 1977, 395, 157; ref. 2) and COMPASS (H. Sun, J. Phys. Chem., 1998, 102, 7338; ref. 3) force ®elds were tested for their ability to produce realistic soot nanoparticle structure. The interaction of pyrene with the model soot… CONTINUE READING