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Molecular Dynamics Simulation of a Polymer Melt With a Nanoscopic Particle



Francis W. Starr, T B. Schroder, S C. Glotzer


We perform molecular dynamics simulations of a bead-spring polymer melt surrounding a nanoscopic particle. We explore the effect of the polymer/nano-particle interactions, finite size, and boundary conditions on both the structure and dynamics of the polymer melt. We find that the chains near the nano-particle surface are elongated and flattened, and that this effect is independent of the interaction for the range of interactions we study. We show that the glass transition temperature [Tau]g of the melt can be shifted to either higher or lower temperatures by tuning the interactions between polymer and nano-particle. A gradual change of the polymer dynamics approaching the nano-particle surface causes the change in the glass transition. The magnitude of the shift is exaggerated by increasing fraction of surface monomers in the system. These behaviors support a many layer'' based interpretation of the dynamics. Our findings appear applicable to systems in which surface interactions dominate, including both traditional and nano-filled polymer melts, as well as systems with markedly different geometries, such as ultra-thin polymer films. In particular, we show how our results might be compared with those obtained from experimental studies of bound'' polymer.


filled polymers, molecular dynamics, nanoparticle, simulations, thin film


Starr, F. , Schroder, T. and Glotzer, S. (2002), Molecular Dynamics Simulation of a Polymer Melt With a Nanoscopic Particle, Macromolecules, [online], (Accessed April 22, 2024)
Created January 1, 2002, Updated February 17, 2017