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ORAL PRESENTATION
Session: 2 Multiscale modeling and molecular simulations
(scheduled: Monday, 09:15 )
Multiscale Simulations of Chemically Complex Polymer Melts
K. Kamio1, K. Moorthi1, D.N. Theodorou2
1 Mitsui Chemicals, Inc., Japan
2 National Technical University of Athens, Greece
A new methodology for multiscale simulations of chemically complex polymers has been proposed and verified by applying it to poly(ethylene terephthalate) melt. A coarse-graining scheme has been applied to reduce the chemical complexity of the polymer. The resulting structurally simpler model facilitates the process of generalizing the connectivity-altering Monte Carlo method, which has been used to equilibrate the coarse-grained system, and accelerates computations due to the reduction of the degrees of freedom. The melt density, characteristic ratio and other conformational properties agree with experiment. The analysis of the subchain Kuhn length indicates that the melt is adequately equilibrated within Kuhn and chain length scale range. Topological analyses of the melt using CReTA and Z algorithms reveal that the melt system is also well equilibrated with respect to entanglement density. © IWNET 2006
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and Kleanthi for IWNET 2006