ElsevierMolina Mateo, J.; Torregrosa Cabanilles, C.; Sabater I Serra, R.; Meseguer Dueñas, JM.; Gómez Ribelles, JL. (2013) AbstractThe heterogeneity of local segmental dynamics in a polymer system was analysed by computer simulation with the Bond Fluctuation Model. In a previous work we showed the difficulties encountered in characterizing this heterogeneity by means of a distribution of relaxation times. In this work a different approach is proposed based on the concept of Dynamically Accessible Volume (DAV). A DAV value was assigned to each polymer chain as the fraction of cells in its surroundings that could be occupied in one Monte Carlo step. In this way it was possible to relate the mobility of a chain with the accessible volume around it, due to the relationship between DAV and diffusion coefficient. As temperature decreases in equilibrium the DAV distribution shifts towards lower values, its width decreases and the number of frozen molecules increases.The methodology proposed also provides a way of characterizing the evolution of segmental dynamics distribution in out of equilibrium states below glass transition temperatures.
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