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@article{Muller:2021:10.1039/D1ME00021G,
author = {Muller, E and Fayaz, Torshizi M},
doi = {10.1039/D1ME00021G},
journal = {Molecular Systems Design & Engineering},
pages = {594--608},
title = {Coarse-grained molecular dynamics study of the self- assembly of polyphilic bolaamphiphiles using the SAFT- γ mie force field},
url = {http://dx.doi.org/10.1039/D1ME00021G},
volume = {6},
year = {2021}
}

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TY  - JOUR
AB  - A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystalline bolaamphiphiles (BAs). We employ a top down approach based on the use of the Statistical Associating Fluid Theory (SAFT) that provides a robust and transferable set of building blocks from the fitting of thermophysical properties of smaller molecules. The model is employed to characterise symmetric and asymmetric swallow-tailed BAs and to compare them with an isomeric T-shaped BA. Branching of the side chain of the BAs, leading to the swallow-tailed geometry generates a richness in the number and morphology of liquid crystal mesophases. The simulations elucidate some of the intriguing results observed in experiments.
AU  - Muller,E
AU  - Fayaz,Torshizi M
DO  - 10.1039/D1ME00021G
EP  - 608
PY  - 2021///
SN  - 2058-9689
SP  - 594
TI  - Coarse-grained molecular dynamics study of the self- assembly of polyphilic bolaamphiphiles using the SAFT- γ mie force field
T2  - Molecular Systems Design & Engineering
UR  - http://dx.doi.org/10.1039/D1ME00021G
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/ME/D1ME00021G#!divAbstract
UR  - http://hdl.handle.net/10044/1/89405
VL  - 6
ER  -

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Professor Erich A. Muller

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