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Comparison Between Coarse‐Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene
Author(s) -
Harmandaris Vagelis A.,
Reith Dirk,
van der Vegt Nico F. A.,
Kremer Kurt
Publication year - 2007
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/macp.200700245
Subject(s) - mesoscopic physics , polystyrene , granularity , tacticity , molecular dynamics , polymer , scale (ratio) , statistical physics , materials science , computer science , physics , chemistry , computational chemistry , composite material , condensed matter physics , quantum mechanics , polymerization , operating system
We present a detailed study of a new, optimized coarse‐grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al., Macromolecules 2006 , 39 , 6708). By implementing a different mapping scheme, the new model, augmented with softer nonbonded interactions, better reproduces the local chain conformations and melt packing observed in atomistic simulations of atactic PS. Both models properly predict the bonded distributions and are capable of simulating different tacticities without needing sidegroups. Both CG models fit dynamic data from long atomistic simulations after determining the scale factor for the simulation time. Together with a rigorous back‐mapping procedure from the mesoscopic to atomistic description, this opens up a very feasible way for generating very long atomistic trajectories.