Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic   Matter: Sorption Experiments and Molecular Dynamics Simulation
  The fate of organic pollutants in the environment is influenced by several factors including the type and strength of their interactions with soil components especially SOM. However, a molecular level answer to the question How organic pollutants interact with SOM? is lacking. In order to explore mechanisms of this interaction, we have developed a new SOM model followed by carrying out molecular dynamics (MD) simulations in parallel with sorption experiments. The new SOM model comprises free SOM functional groups (carboxylic acid and naphthalene) as well as SOM cavities (with two different sizes), representing the soil voids, containing the same SOM functional groups. To examine the effect of the hydrophobicity on the interaction, the organic pollutants hexachlorobenzene (HCB, non-polar) and sulfanilamide (SAA, polar) were considered. The experimental and the theoretical outcomes explored four major points regarding sorption of SAA and HCB on soil. 1. The interaction depends on the SOM chemical composition more than the SOM content. 2. The interaction causes a site-specific adsorption on the soil surfaces. 3. Sorption hysteresis occurs, which can be explained by inclusion of these pollutants inside soil voids. 4. It was observed that the hydrophobic HCB is adsorbed on soil stronger than the hydrophilic SAA. Moreover, the theoretical results showed that HCB forms stable complexes with all SOM models in the aqueous solution while most of SAA complexes are accompanied by dissociation. The SOM-cavity modeling showed a significant effect on binding of organic pollutants to SOM. 
Ashour A. Ahmed, S\"oren Thiele-Bruhn, Saadullah G. Aziz, Rifaat H.   Hilal, Shaaban A. Elroby, Abdulrahman O. Al-Youbi, Pet...
physics.chem-ph