Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Jimenez-serratos:2017:10.1021/acs.macromol.6b02072,
author = {Jimenez-serratos, M and Herdes, C and Haslam, A and Jackson, G and Muller, EA},
doi = {10.1021/acs.macromol.6b02072},
journal = {Macromolecules},
pages = {4840--4853},
title = {Group contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field},
url = {http://dx.doi.org/10.1021/acs.macromol.6b02072},
volume = {50},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A coarse-grained (CG) model for atactic polystyrene is presented and studied with classical molecular-dynamics simulations. The interactions between the CG segments are described by Mie potentials, with parameters obtained from a top-down approach using the SAFT-γ methodology. The model is developed by taking a CG model for linear-chain-like backbones with parameters corresponding to those of an alkane and decorating it with side branches with parameters from a force field of toluene, which incorporate an “aromatic-like” nature. The model is validated by comparison with the properties of monodisperse melts, including the effect of temperature and pressure on density, as well as structural properties (the radius of gyration and end-to-end distance as functions of chain length). The model is employed within large-scale simulations that describe the temperature–composition fluid-phase behavior of binary mixtures of polystyrene in n-hexane and n-heptane. A single temperature-independent unlike interaction energy parameter is employed for each solvent to reproduce experimental solubility behavior; this is sufficient for the quantitative prediction of both upper and lower critical solution points and the transition to the characteristic “hourglass” phase behavior for these systems.
AU  - Jimenez-serratos,M
AU  - Herdes,C
AU  - Haslam,A
AU  - Jackson,G
AU  - Muller,EA
DO  - 10.1021/acs.macromol.6b02072
EP  - 4853
PY  - 2017///
SN  - 0024-9297
SP  - 4840
TI  - Group contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field
T2  - Macromolecules
UR  - http://dx.doi.org/10.1021/acs.macromol.6b02072
UR  - https://pubs.acs.org/doi/10.1021/acs.macromol.6b02072
UR  - http://hdl.handle.net/10044/1/48606
VL  - 50
ER  -
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