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Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐ γ Mie Equation of State
Author(s) -
FayazTorshizi Maziar,
Müller Erich A.
Publication year - 2022
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202270001
Subject(s) - equation of state , polymer , thermodynamics , polypropylene , materials science , polymer chemistry , statistical physics , chemistry , chemical engineering , physics , composite material , engineering
Front Cover : Snapshot of the liquid‐liquid interface of polypropylene 50.4 kDa (green) in n‐pentane (gray) at 470 K and 40 MPa at 25 w% global composition modelled using a coarse‐grained SAFT‐ γ Mie force field. Parameters for the intermolecular potential are derived in a top‐down approach using the equation of state and experimental pure component data. This is reported by Maziar Fayaz‐Torshizi and Erich A. Müller in article number 2100031.