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A new approach to deduce macroscopic properties of specific polymer melts using Monte Carlo coarse graining is proposed. Distribution functions for bond lengths and angles of chemically realistic single chains are used as input. As a first application we predict the Vogel-Fulcher temperature for Bisphenol A polycarbonate.

The chemistry of polymers produces an increasing amount of different new species with a wide variety of physical properties such as entanglement length or glass transition temperature. There exist several attempts, where one tries to estimate properties from microscopic modeling. One class of attempts originates in quantum