Abstract
AbstractThe diffusion of penetrants in polymers is of technological importance in many areas including chromatography and fuel cell membranes. In this work, the effect of chain conformations on tracer diffusion is studied using molecular simulations and a percolation theory. The polymeric matrix is composed of tangent hard sphere chains that are fixed in space; conformations are changed by tuning the stiffness of the chains. The tracer diffusion coefficient is relatively insensitive to the chain stiffness when polymer chains are frozen as in polymer glasses with the local chain dynamics switched off. An analysis of the matrix using percolation theory shows that the polymer volume fraction at the free volume percolation threshold is also relatively insensitive to the chain stiffness, consistent with the diffusion results. This is surprising because the site‐site intermolecular pair correlation functions in the matrix are quite sensitive to the chain stiffness. In contrast, the tracer diffusion coefficient in a melt of mobile chains decreases significantly as the chain stiffness is increased. We conclude that tracer diffusion is only weakly correlated with the chain conformations and local chain dynamics plays an important role. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2011
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