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Sorption of Per- and Polyfluoroalkyl Substances (PFAS) using Polyethylene (PE) microplastics as adsorbent: Grand Canonical Monte Carlo and Molecular Dynamics (GCMC-MD) studies
International Journal of Environmental & Analytical Chemistry2022
48 citations
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Citation count from OpenAlex, updated daily. May differ slightly from the publisher's own count.
Score: 45
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0–100 AI score estimating relevance to the microplastics field. Papers below 30 are filtered from public browse.
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Weiqian Wang
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Yichun Lin,
Yichun Lin,
Yichun Lin,
Yichun Lin,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Tanzin Chowdhury,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Yichun Lin,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Mominul Haque Rabin,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Yue Guo,
Qingyue Wang,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Qingyue Wang,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Tanzin Chowdhury,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Kai Xiao,
Qingyue Wang,
Qingyue Wang,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Qingyue Wang,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Qingyue Wang,
Qingyue Wang,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Qingyue Wang,
Mominul Haque Rabin,
Weiqian Wang
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Qingyue Wang,
Weiqian Wang
Tanzin Chowdhury,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Tanzin Chowdhury,
Weiqian Wang
Qingyue Wang,
Christian Ebere Enyoh,
Weiqian Wang
Christian Ebere Enyoh,
Weiqian Wang
Weiqian Wang
Christian Ebere Enyoh,
Qingyue Wang,
Christian Ebere Enyoh,
Kai Xiao,
Christian Ebere Enyoh,
Tanzin Chowdhury,
Weiqian Wang
Weiqian Wang
Weiqian Wang
Tanzin Chowdhury,
Weiqian Wang
Qingyue Wang,
Qingyue Wang,
Kai Xiao,
Mominul Haque Rabin,
Christian Ebere Enyoh,
Qingyue Wang,
Qingyue Wang,
Christian Ebere Enyoh,
Qingyue Wang,
Weiqian Wang
Qingyue Wang,
Weiqian Wang
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Mominul Haque Rabin,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Christian Ebere Enyoh,
Yichun Lin,
Christian Ebere Enyoh,
Kai Xiao,
Kai Xiao,
Tanzin Chowdhury,
Tanzin Chowdhury,
Tanzin Chowdhury,
Rezwanul Islam,
Rezwanul Islam,
Yue Guo,
Qingyue Wang,
Yue Guo,
Tanzin Chowdhury,
Tanzin Chowdhury,
Yichun Lin,
Yichun Lin,
Tanzin Chowdhury,
Christian Ebere Enyoh,
Kai Xiao,
Yue Guo,
Qingyue Wang,
Weiqian Wang
Weiqian Wang
Summary
Researchers used Grand Canonical Monte Carlo and molecular dynamics simulations to model the sorption of seven PFAS compounds onto polyethylene microplastics, finding that longer-chain PFAS compounds exhibited stronger binding energies. The simulations revealed that hydrogen bonding and non-bond energy interactions were the primary sorption mechanisms, with PFOS showing the highest overall interaction energy.
Per- and Polyfluoroalkyl Substances (PFAS) and microplastics (MPs) removal is one of the main technical measures in these emerging pollutant control and MPs can sorb PFAS acting as carriers. In order to explore the sorption process of polyethylene (PE MPs) for different PFAS, Grand Canonical Monte Carlo and molecular dynamics simulation was used. Seven commonly found PFAS compounds including PFNA (Perfluorononanoic acid), PFHxS (Perfluorohexanesulphonic acid), PFHxA (Perfluorohexanoic acid), PFDA (Perfluorodecanoic acid), PFOS (Perfluorooctanesulfonic acid), PFBS (Perfluorobutanesulfonic acid) and Perfluorooctanoic acid (PFOA) were selected. The sorption on PE MPs was based on fixed loading and the sorption (PE MPs+PFAS) average total energy for all simulation steps followed PFHxA (−29.17 kcal/mol) < PFBS (−52.71 kcal/mol) < PFOA (−57.12 kcal/mol) < PFNA (−70.58 kcal/mol) < PFDA (−78.27 kcal/mol) < PFHxS (−80.06 kcal/mol) < PFOS (−102.30 kcal/mol). However, the binding/interaction energies followed PFHxS > PFOS > PFNA > PFDA > PFOA > PFBS > PFHxA. The MD simulation was carried out under NVT ensemble at 298 K, the thermodynamic states and relaxation pretreatment procedures were then examined quantitatively by radial distribution function, X-ray scattering, relative concentration profile, mean square displacement and space time correlation function. The results show that effective sorption of PFAS molecule by PE MPs involves hydrogen or chemical bonding as well non-bond energy such as Van der Waals (VdW), electrostatic and intramolecular energies. The cell volume did not change during single and multicomponent sorption while the sorption density increased about threefold the single component (0.36 g/cm3), suggesting that as the pollutant number increased the sorption capacity increased. This study showed that PE MPs can used for single and multicomponent sorption of PFASs effectively and also provided theoretical support for our knowledge of the sorption mechanism at the molecular level, which will help in better understanding of PFAS removal by MPs.