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Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐ γ $\gamma$ 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.202100031
Subject(s) - molecular dynamics , equation of state , polymer , polystyrene , polypropylene , thermodynamics , materials science , statistical physics , polyethylene , particle (ecology) , polymer chemistry , chemical physics , chemistry , computational chemistry , physics , composite material , oceanography , geology
A framework to self‐consistently combine a classical equation of state (EoS) and a molecular force field to model polymers and polymer mixtures is presented. The statistical associating fluid theory (SAFT‐ γ $\gamma$ Mie) model is used to correlate the thermophysical properties of oligomers and generate robust and transferrable coarse‐grained (CG) molecular parameters which can be used both in particle based molecular simulations and in equations of state (EoS) calculations. Examples are provided for polyethylene, polypropylene, polyisobutylene atactic polystyrene, 1,4‐cis‐butadiene, polyisoprene, their blends and mixtures with low molecular weight solvents. Different types of liquid–liquid phase behavior are quantitatively captured both by the EoS and by direct molecular dynamics simulations. The use of CG models following this top‐down approach extends the time and length scales accessible to molecular simulation while retaining quantitative accuracy as compared to experimental results.