Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene)

SAFT-γ Mie, a group-contribution equation of state rooted in Statistical Associating Fluid Theory, provides an efficient framework for developing accurate, transferable coarse-grained force fields for molecular simulation. Building on the success of SAFT-γ Mie force fields for small molecules, we ad...

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Veröffentlicht in:	The Journal of chemical physics 2019-01, Vol.150 (3), p.034901-034901
Hauptverfasser:	Walker, Christopher C., Genzer, Jan, Santiso, Erik E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alcohol Atacticity Coarsening Computer simulation Equations of state Granulation Liquid-vapor equilibrium Molecular dynamics Monomers Polyethylenes Simulation
Online-Zugang:	Volltext
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