Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface.
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DOI: 10.1021/acs.est.3c00267
Abstract: The tendency of organic contaminants (OCs) to partition between different phases is a key set of properties that underlie their human and ecological health impacts and the success of remediation efforts. A significant challenge associated… read more here.
Keywords: water air; molecular dynamics; air interface; organic contaminants ... See more keywords