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SUMMARY:Shape and the Dynamics of Self-Assembled Structures: The Tale of a 
 Reverse Micelle
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20221020T160000
UID:2026-09-08-20-13-02@natsci.colostate.edu
DTSTAMP:20260908T201302
Description:Aerosol-OT (AOT) reverse micelles are a well-known\, self-assem
 bled model system for studying water in nanoconfinement. Although all-atom
  molecular dynamics (MD) simulations universally find AOT reverse micelles
  to be non-spherical\, most theories about the reverse micelles still assu
 me a spherical shape for simplicity\, such as the core/shell hypothesis. T
 his simplification ignores any interactions between the shape of the self-
 assembled reverse micelle and the water or solutes confined within. I have
  developed a system of metrics that allows quantitative and independently-
 meaningful characterization of arbitrary\, non-spherical shapes\, like tho
 se of reverse micelles. These metrics include coordinate-pair eccentricity
 \, which measures the overall distribution of mass in the shape\; convexit
 y\, which provides a compact measure of the imperfections of the shape\; a
 nd the curvature distribution\, which directly reports how the surface cur
 ves. I apply these metrics to set of different MD parameterizations for AO
 T reverse micelles to uncover which factors contribute most to the observe
 d shape and behavior. Despite the complexity of fluctuations of an amorpho
 us shape\, our metrics have allowed us to identify several fundamental beh
 aviors and properties not previously reported in the reverse micelles. 4:0
 0 pm
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