Conformational changes of a complex of two oppositely charged polyelectrolytes on the surface of a polarized spherical metal nanoparticle

doi:10.1016/j.cjche.2025.02.038

Abstract

Abstract: Using molecular dynamics modeling, the change in the shape and density of the macromolecular corona consisting of two oppositely charged polyelectrolytes, including those combined into one block copolymer, on the surface of a polarized spherical metal nanoparticle was studied. A mathematical model of the structure of the block copolymer chain adsorbed on a polarized spherical nanoparticle is presented for the cases of polyelectrolyte blocks of large and small length. Based on the modeling results, radial and angular distributions of the density of atoms of polyelectrolyte polypeptides adsorbed on the surface of a spherical nanoparticle were calculated depending on its dipole moment. As the dipole moment of the nanoparticle increased, the dense macromolecular shell was destroyed, forming caps of polyelectrolyte macromolecules or fragments of block copolymer of different types on the poles of the polarized nanoparticle. In this case, the macromolecular corona in the region of the poles of the polarized nanoparticle swelled the more strongly, the greater the distance between the charged links in the polymer.

Key words: Molecular dynamics, Metal nanoparticle, Polyelectrolyte complex, Block copolymer, Conformation, Peptide corona

摘要： Using molecular dynamics modeling, the change in the shape and density of the macromolecular corona consisting of two oppositely charged polyelectrolytes, including those combined into one block copolymer, on the surface of a polarized spherical metal nanoparticle was studied. A mathematical model of the structure of the block copolymer chain adsorbed on a polarized spherical nanoparticle is presented for the cases of polyelectrolyte blocks of large and small length. Based on the modeling results, radial and angular distributions of the density of atoms of polyelectrolyte polypeptides adsorbed on the surface of a spherical nanoparticle were calculated depending on its dipole moment. As the dipole moment of the nanoparticle increased, the dense macromolecular shell was destroyed, forming caps of polyelectrolyte macromolecules or fragments of block copolymer of different types on the poles of the polarized nanoparticle. In this case, the macromolecular corona in the region of the poles of the polarized nanoparticle swelled the more strongly, the greater the distance between the charged links in the polymer.

关键词: Molecular dynamics, Metal nanoparticle, Polyelectrolyte complex, Block copolymer, Conformation, Peptide corona

N. Yu. Kruchinin, M. G. Kucherenko. Conformational changes of a complex of two oppositely charged polyelectrolytes on the surface of a polarized spherical metal nanoparticle[J]. Chinese Journal of Chemical Engineering, 2025, 85(9): 25-37.

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