Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers

✍ Scribed by David Curcó; Carlos Alemán

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 193 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20723

✦ Synopsis

Abstract

We present a coarse‐graining procedure to construct models of amorphous polymers. The method, which was applied to polyethylene, is based on a generation–relaxation strategy previously developed to provide independent atomistic microstructures. The coarse‐graining was performed by assigning positions to mesoscopic particles denoted blobs, which represent groups of atoms, through distance, angle and dihedral distribution functions. The interaction energy between pairs of blobs was evaluated through a soft potential, whose parameters were derived from atomistic models. Three levels of coarse‐graining that differ in the number of atoms included in the blob have been considered. The structural and energy‐related properties calculated using the coarse‐grained models developed in this study are in good agreement with those obtained using atomistic simulations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007