title: Atomistic Simulation of Solubilization of Polycyclic Aromatic Hydrocarbons in a Sodium Dodecyl Sulfate Micelle.
abstract: Solubilization of two polycyclic aromatic hydrocarbons (PAHs), naphthalene (NAP, 2-benzene-ring PAH) and pyrene (PYR, 4-benzene-ring PAH), into a sodium dodecyl sulfate (SDS) micelle was studied through all-atom molecular dynamics (MD) simulations. We find that NAP as well as PYR could move between the micelle shell and core regions, contributing to their distribution in both regions of the micelle at any PAH concentration. Moreover, both NAP and PYR prefer to stay in the micelle shell region, which may arise from the greater volume of the micelle shell, the formation of hydrogen bonds between NAP and water, and the larger molecular volume of PYR. The PAHs are able to form occasional clusters (from dimer to octamer) inside the micelle during the simulation time depending on the PAH concentration in the solubilization systems. Furthermore, the micelle properties (i.e., size, shape, micelle internal structure, alkyl chain conformation and orientation, and micelle internal dynamics) are found to be nearly unaffected by the solubilized PAHs, which is irrespective of the properties and concentrations of PAHs.
authors.affiliation: School of Environment and Energy, South China University of Technology , Guangzhou 510006, China.|Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/IBITECS/SB2SM/LBMS & CNRS UMR 9198, Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay , 91198 Gif-sur-Yvette cedex, France.
authors.forename: Xujun
authors.initials: X
authors.lastname: Liang
authors.affiliation: Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/IBITECS/SB2SM/LBMS & CNRS UMR 9198, Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay , 91198 Gif-sur-Yvette cedex, France.
authors.forename: Massimo
authors.initials: M
authors.lastname: Marchi
authors.affiliation: School of Environment and Energy, South China University of Technology , Guangzhou 510006, China.|The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education , Guangzhou 510006, China.
authors.forename: Chuling
authors.initials: C
authors.lastname: Guo
authors.affiliation: School of Environment and Energy, South China University of Technology , Guangzhou 510006, China.|The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education , Guangzhou 510006, China.
authors.forename: Zhi
authors.initials: Z
authors.lastname: Dang
authors.affiliation: Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/IBITECS/SB2SM/LBMS & CNRS UMR 9198, Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay , 91198 Gif-sur-Yvette cedex, France.
authors.forename: Stéphane
authors.initials: S
authors.lastname: Abel