Two- and three-body interactions among nanoparticles in a polymer melt

AL Frischknecht and A Yethiraj, JOURNAL OF CHEMICAL PHYSICS, 134, 174901 (2011).

DOI: 10.1063/1.3585979

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. (C) 2011 American Institute of Physics. doi:10.1063/1.3585979

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