A structure-based coarse-grained model for polymer melts
In this study we explore a systematic procedure to coarsen a microscopic model towards a mesoscopic model. The procedure is applied to a system of chains of ten beads, representing a low molecular weight polymer melt. Our method consists of defining coarse-grained sites in the microscopic system, an...
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Veröffentlicht in: | The Journal of chemical physics 2001-01, Vol.114 (2), p.1020-1031 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | In this study we explore a systematic procedure to coarsen a microscopic model towards a mesoscopic model. The procedure is applied to a system of chains of ten beads, representing a low molecular weight polymer melt. Our method consists of defining coarse-grained sites in the microscopic system, and calculating their spatial distribution on the pair level. The effective interaction between the coarse-grained sites is then obtained by bringing the pair interaction in consistence with the pair density. We investigate both a dynamic and a stochastic method for this step. The so obtained mesoscopic interaction is used in a molecular dynamics simulation to investigate the pressure of the coarse-grained system. We found that the pair interaction that reproduces the pair density predicts a pressure that is significantly lower than the microscopic value, even if we take the state-dependency of the coarse-grained interactions into account. We therefore conclude that coarse-grained models lack thermodynamic consistency. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1330744 |