A comparison of united atom, explicit atom, and coarse-grained simulation models for poly(ethylene oxide)

We compare static and dynamic properties obtained from three levels of modeling for molecular dynamics simulation of poly(ethylene oxide) (PEO). Neutron scattering data are used as a test of each model's accuracy. The three simulation models are an explicit atom (EA) model (all the hydrogens ar...

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Veröffentlicht in:	The Journal of chemical physics 2006-06, Vol.124 (23), p.234901-234901-11
Hauptverfasser:	Chen, Chunxia, Depa, Praveen, Sakai, Victoria García, Maranas, Janna K., Lynn, Jeffrey W., Peral, Inmaculada, Copley, John R. D.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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