Coarse-grained molecular simulation of polymers supported by the use of the SAFT-γ mie equation of state
Author(s)
Muller, Erich
Fayaz-Torshizi, Maziar
Type
Journal Article
Abstract
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 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 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 behaviour 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.
atactic polystyrene, 1,4-cis-butadiene, polyisoprene, their blends and mixtures with low molecular weight solvents. Different types of
liquid-liquid phase behaviour 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.
Date Issued
2022-01
Date Acceptance
2021-09-07
Citation
Macromolecular Theory and Simulations, 2022, 31 (1), pp.1-28
ISSN
1022-1344
Publisher
Wiley-VCH Verlag
Start Page
1
End Page
28
Journal / Book Title
Macromolecular Theory and Simulations
Volume
31
Issue
1
Copyright Statement
© 2021 The Authors. Macromolecular Theory and Simulations published by Wiley-VCH GmbH
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://onlinelibrary.wiley.com/doi/10.1002/mats.202100031
Grant Number
EP/E016340/1
EP/J014958/1
EP/R013152/1
Subjects
Science & Technology
Physical Sciences
Polymer Science
coarse-graining
equation of state
molecular dynamics
polymers
statistical associating fluid theory
LATTICE CLUSTER THEORY
CRITICAL SOLUTION TEMPERATURES
PRESSURE PHASE-EQUILIBRIA
VAPOR-LIQUID-EQUILIBRIUM
ASSOCIATING FLUID THEORY
FORCE-FIELD PARAMETERS
PERTURBED-CHAIN SAFT
DYNAMICS SIMULATION
MONTE-CARLO
SOLVENT ACTIVITIES
0303 Macromolecular and Materials Chemistry
0307 Theoretical and Computational Chemistry
Polymers
Publication Status
Published
Date Publish Online
2021-09-23