Molecular dynamics simulations of the interaction between Fe3O4 and biocompatible polymer

摘要: Abstract Molecular dynamics simulation was employed to investigate the interaction mechanism between several kinds of biocompatible polymers and Fe3O4 (1 1 1) surface at atomic level. The energies different implied that interactions polysaccharides (chitosan dextran) were stronger than polyesters (PLGA PLA), PEI PEG. existence hydrogen bonds functional groups oxygen atoms have been proved by radial distribution function analysis, which might be reason forming strong interaction. By contrast, weak else formed because intermolecular force or nitrogen on iron surface. It could seen from concentration profiles, only distance innermost layer polymer influenced interfacial interactions. flexibility chain most important factor for affecting morphology analyzing mean squared displacement. From snapshot, it PEG, had weakest with highest flexibility, compact This study revealed stable interface would form easily bond donor high propitious formation dense