Conformational Structure of a Complex of Two Oppositely Charged Polyelectrolytes on the Surface of a Charged Spherical Metal Nanoparticle

Conformational changes have been studied by molecular dynamics simulation in a complex of two oppositely charged polyelectrolytes and in a polyampholytic block copolymer consisting of these electrolytes on the surface of a spherical metal nanoparticle depending on its electric charge. A mathematical model is presented for the rearrangement of two macromolecular shells of different signs located on a charged spherical nanoparticle, and the rigidity of the polyelectrolyte chain depending on its charge has been assessed. The radial distributions of the average density of atoms of the polyelectrolyte complex and the block copolymer located on the surface of the charged spherical metal nanoparticle have been calculated. The oppositely charged polyelectrolytes in the complex, as well as block copolymer molecules, were found to tightly envelop the neutral spherical nanoparticle; as the absolute value of the nanoparticle charge increased, the macromolecular edge swelled by formation of two layers of oppositely charged polyelectrolytes or block copolymer fragments.