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Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene
(2007)
Crystal stability limits at positive and negative pressures, and crystal-to-glass transitions
(1995)
GROW: A gradient-based optimization workflow for the automated development of molecular models
(2010)
Spinodal of liquid water
(1993)
Structural and Dynamical Properties of Polystyrene Determined by Coarse-Graining MD Simulations
(2007)
We present results from 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). We will explain in detail, what led us to a different mapping scheme and put that into the general framework, with special emphasis on the aspect of time mapping. The new model is tested against the structural and dynamic properties of PS, resulting from atomistic simulations.