Ethylbenzene Diffusion in Polystyrene:  United Atom Atomistic/Coarse Grained Simulations and Experiments

A detailed study of the structure and the dynamics of the polystyrene− (PS−) ethylbenzene (EB) polymer−penetrant system is presented. The work combines dual scale (atomistic/coarse grained) simulations and experiments. United atom atomistic NPT molecular dynamics simulations as well as coarse-graine...

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Veröffentlicht in:	Macromolecules 2007-09, Vol.40 (19), p.7026-7035
Hauptverfasser:	Harmandaris, V. A, Adhikari, N. P, van der Vegt, N. F. A, Kremer, K, Mann, B. A, Voelkel, R, Weiss, H, Liew, CheeChin
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Exact sciences and technology Miscellaneous Organic polymers Physicochemistry of polymers Properties and characterization
Online-Zugang:	Volltext
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