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Coarse-grained molecular dynamics study of the self- assembly of polyphilic bolaamphiphiles using the SAFT- γ mie force field

Authors
  • Muller, E
  • Fayaz Torshizi, M
Publication Date
Apr 21, 2021
Source
Spiral - Imperial College Digital Repository
Keywords
License
Green
External links

Abstract

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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