Mixing atoms and coarse-grained beads in modelling polymer melts
Paola Carbone
School of Chemical Engineering and Analytical Science,
University of Manchester, M13 9PL United Kingdom
We present a simple hybrid model for macromolecules where the single molecules are modelled with both atoms and coarse-grained beads. We apply our approach to two different polymer melts, polystyrene and polyethylene, for which the coarse-grained potential has been developed using the Iterative Boltzmann Inversion procedure (IBI). [1] Our results show that it is possible to couple the two potentials without modifying them and that the mixed model preserves the local and the global structure of the melts in each of the case presented. This hybrid scheme for polymer melts opens the way to a new class of simulations where an extensive exploration of the polymer chain conformational space can be coupled with an atomistic-detailed description of selected polymer-adsorbent interactions.
[1] H. J. Qian, P. Carbone, X. Y. Chen, H. A. Karimi-Varzaneh, C. C. Liew and F. Müller-Plathe, Macromolecules, 2008, 41, 9919-9929
[2] N. di Pasquale, D. Marchisio, P. Carbone, submitted