Computer Simulations of Gas Diffusion in Polystyrene-C-60 Fullerene Nanocomposites Using Trajectory Extending Kinetic Monte Carlo Method

B Hanson and V Pryamitsyn and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 95-103 (2012).

DOI: 10.1021/jp209294t

The effects of nanoparticles on the rates of gas diffusion through glassy polymers were studied by a combination of molecular dynamics and kinetic Monte Carlo techniques designed to overcome the computational limitations in obtaining long-time trajectories in the diffusive regime of gas molecules in glassy polymer systems. Using such a methodology, we studied the effect of fullerene nanoparticles upon the diffusivities of N-2 and CO2 in a polystyrene matrix. The addition of nanoparticles was found to cause a lowering of the diffusion coefficients of both N-2 and CO2. However, the magnitudes of this lowering and their volume fraction dependencies are seen to depend explicitly on the nature of the penetrant and temperature. We discuss the possible physical mechanisms underlying such behavior.

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