PMID: 16646466May 2, 2006Paper

Molecular simulations of benzene and PAH interactions with soot

Environmental Science & Technology
James D Kubicki

Abstract

Molecular mechanics simulations and ab initio calculations were performed to investigate the mechanism of PAH-soot adsorption. Partitioning of benzene, naphthalene, fluorene, phenanthrene, anthracene, pyrene, fluoranthene, benzo[a]anthracene, benzo[k]fluoranthene, benzo[a]pyrene, and benzo[g,h,i]perylene between water and soot was modeled with classical and quantum mechanical calculations in order to determine a method for predicting log(K(d)) values. In both cases, the predicted mechanism of adsorption is interaction of the pi-electrons in the PAH and soot (i.e., pi-pi van der Waals forces). Solvation energies, the energy difference between the solute in the gas phase and in the model aqueous phase, calculated with molecular mechanics did not follow the observed solubilities of the PAHs. Molecular dynamics simulations overestimate the favorability of PAHs in the aqueous phase. Hence, the partitioning between the aqueous phase and soot does not accurately correlate with observed log(K(d)) values. Models of PAH adsorption using structures from molecular mechanics and energies from ab initio calculations do produce water-soot partitioning energies that correlate well with observed log(K(d)) values. The log(K(d)) values for benzen...Continue Reading

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Citations

Jul 24, 2012·Environmental Science & Technology·Mingying ZouXuehua Li
Jun 23, 2009·SAR and QSAR in Environmental Research·J J H HaftkaH A J Govers
Feb 15, 2014·Journal of Molecular Modeling·Yuliana AvilaMaría Teresa Romero
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Nov 18, 2018·Environmental Science & Technology·Hongru FengJianjie Fu
Mar 3, 2011·The Journal of Physical Chemistry. a·A MichalkovaJ Leszczynski

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