Modeling the adsorption of PAH mixture in silica nanopores by molecular dynamic simulation combined with machine learning.


The persistence of polycyclic aromatic hydrocarbons (PAHs) in contaminated soils is largely controlled by their molecular fate in soil pores. The adsorption and diffusion of 16 PAHs mixture in silica nanopore with diameter of 2.0, 2.5, 3.0 and 3.5 nm, respectively, were characterized by adsorption energy, mean square displacement, free surface area and free… (More)
DOI: 10.1016/j.chemosphere.2015.10.053