title: MARTINI Coarse-Grained Models of Polyethylene and Polypropylene.
abstract: The understanding of the interaction of nanoplastics with living organisms is crucial both to assess the health hazards of degraded plastics and to design functional polymer nanoparticles with biomedical applications. In this paper, we develop two coarse-grained models of everyday use polymers, polyethylene (PE) and polypropylene (PP), aimed at the study of the interaction of hydrophobic plastics with lipid membranes. The models are compatible with the popular MARTINI force field for lipids, and they are developed using both structural and thermodynamic properties as targets in the parametrization. The models are then validated by showing their reliability at reproducing structural properties of the polymers, both linear and branched, in dilute conditions, in the melt, and in a PE-PP blend. PE and PP radius of gyration is correctly reproduced in all conditions, while PE-PP interactions in the blend are slightly overestimated. Partitioning of PP and PE oligomers in phosphatidylcholine membranes as obtained at CG level reproduces well atomistic data.
authors.affiliation: †Physics Department, University of Genoa, Via Dodecaneso 33, 16146 Genoa, Italy.
authors.forename: Emanuele
authors.initials: E
authors.lastname: Panizon
authors.affiliation: †Physics Department, University of Genoa, Via Dodecaneso 33, 16146 Genoa, Italy.
authors.forename: Davide
authors.initials: D
authors.lastname: Bochicchio
authors.affiliation: ‡IBCP, CNRS UMR 5086, 7 Passage du Vercors, 69007 Lyon, France.
authors.forename: Luca
authors.initials: L
authors.lastname: Monticelli
authors.affiliation: †Physics Department, University of Genoa, Via Dodecaneso 33, 16146 Genoa, Italy.
authors.forename: Giulia
authors.initials: G
authors.lastname: Rossi
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D008567:Membranes, Artificial; D056004:Molecular Dynamics Simulation; D010713:Phosphatidylcholines / Q000737:chemistry; D020959:Polyethylene / Q000737:chemistry*; D011126:Polypropylenes / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry
chemical_list: D008567:Membranes, Artificial; D010713:Phosphatidylcholines; D011126:Polypropylenes; D012997:Solvents; D020959:Polyethylene; C028694:1-palmitoyl-2-oleoylphosphatidylcholine