title: Two- and three-body interactions among nanoparticles in a polymer melt.
abstract: We perform direct three-dimensional density functional theory (DFT) calculations of two- and three-body interactions in polymer nanocomposites. The nanoparticles are modeled as hard spheres, immersed in a hard-sphere homopolymer melt of freely jointed chains. The two-particle potential of mean force obtained from the DFT is in near quantitative agreement with the potential of mean force obtained from self-consistent polymer reference interaction site model theory. Three-body interactions among three nanoparticles are found to be significant, such that it is not possible to describe these systems with a polymer-mediated two-body interaction calculated from the potential of mean force.
authors.affiliation: Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. alfrisc@sandia.gov
authors.forename: Amalie L
authors.initials: AL
authors.lastname: Frischknecht
authors.forename: Arun
authors.initials: A
authors.lastname: Yethiraj