CMSP Seminar (Atomistic Simulation Webinar Series): The Shape of Self-Assembled Structures: The Tale of a Reverse Micelle
Starts 24 Apr 2023 15:00
Ends 24 Apr 2023 16:00
Central European Time
Fibonacci Lecture Hall (Galileo Guesthouse) + Zoom
(Levinger Lab, Colorado State University)
Aerosol-OT (AOT) reverse micelles are a well-known model system for studying polar solutions in nanoconfinement. The diameter of aqueous AOT reverse micelles range from about 1 to 10 nm, depending on the amount of water loading. Although all-atom molecular dynamics simulations universally find AOT reverse micelles to be non-spherical, for simplicity most theories about the reverse micelles and the water within still assume a spherical shape. This is evident in modelling of the behavior of the polar solvent itself, such as in the core/shell hypothesis, as well as in modelling of the location of solutes inside of the micelle. Here, we study the shape of AOT reverse micelles using previously published metrics- coordinate-pair eccentricity, convexity, and the curvature distribution- in a series of different simulations to better understand both the shape and the causes of that shape. Our results demonstrate that interactions between AOT and the polar interior are the dominant determiners of shape; and that the issue of shape is likely best reframed from an issue of eccentricity to an issue of surface tension.