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Muller E, Fayaz Torshizi M, 2021, Coarse-grained molecular dynamics study of the self- assembly of polyphilic bolaamphiphiles using the SAFT- γ mie force field, Molecular Systems Design & Engineering, Vol: 6, Pages: 594-608, ISSN: 2058-9689
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.
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