Moriarty, Alexander;
Kobayashi, Takeshi;
Dong, Teng;
Kotsi, Kristo;
Angeli, Panagiota;
Salvalaglio, Matteo;
McRobbie, Ian;
(2025)
New Coarse-Grained Models to Describe the Self-Assembly of Aqueous Aerosol-OT.
The Journal of Physical Chemistry B
10.1021/acs.jpcb.5c00472.
(In press).
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Abstract
Aerosol-OT (AOT) is a very versatile surfactant that exhibits a plethora of self-assembly behaviors. In particular, due to its double-tail structure, it is capable of forming vesicles in water. However, the size of these structures, and the time scales over which they form, make them difficult to study using traditional all-atomistic molecular dynamics simulations. Here, three coarse-grained models are developed for AOT with different levels of detail. The models take advantage of the Martini 3 force field, which enables 2:1 mappings to be employed for the tail groups. It is shown that these models are able to reproduce the self-assembly behavior of AOT in water at three concentrations: below the critical vesicle concentration (CVC), above the CVC, and in the lamellar phase. The results also demonstrate the formation of vesicles from bicelles above the critical vesicle concentration, which is an important milestone for the continued study of vesicle behavior.
| Type: | Article |
|---|---|
| Title: | New Coarse-Grained Models to Describe the Self-Assembly of Aqueous Aerosol-OT |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcb.5c00472 |
| Publisher version: | https://doi.org/10.1021/acs.jpcb.5c00472 |
| Language: | English |
| Additional information: | Copyright © 2025 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 (https://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Aggregation, Equilibrium, Micelles, Surfactants, Vesicles |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10208776 |
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