Publications

BibTex format

@article{Muller:2022:10.1002/mats.202100031,
author = {Muller, E and Fayaz-Torshizi, M},
doi = {10.1002/mats.202100031},
journal = {Macromolecular Theory and Simulations},
pages = {1--28},
title = {Coarse-grained molecular simulation of polymers supported by the use of the SAFT-γ mie equation of state},
url = {http://dx.doi.org/10.1002/mats.202100031},
volume = {31},
year = {2022}
}

Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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, polyisobutyleneatactic polystyrene, 1,4-cis-butadiene, polyisoprene, their blends and mixtures with low molecular weight solvents. Different types ofliquid-liquid phase behaviour are quantitatively captured both by the EoS and by direct molecular dynamics simulations. The use ofCG models following this top-down approach extends the time and length scales accessible to molecular simulation while retainingquantitative accuracy as compared to experimental results.
AU  - Muller,E
AU  - Fayaz-Torshizi,M
DO  - 10.1002/mats.202100031
EP  - 28
PY  - 2022///
SN  - 1022-1344
SP  - 1
TI  - Coarse-grained molecular simulation of polymers supported by the use of the SAFT-γ mie equation of state
T2  - Macromolecular Theory and Simulations
UR  - http://dx.doi.org/10.1002/mats.202100031
UR  - https://onlinelibrary.wiley.com/doi/10.1002/mats.202100031
UR  - http://hdl.handle.net/10044/1/91771
VL  - 31
ER  -

Download

Professor Erich A. Muller

Contact

Assistant

Location

Summary

Citation

BibTex format

RIS format (EndNote, RefMan)