Solvatochromic Reichardt’s Dye in Micelles of Sodium Cetyl Sulfate: MD Modeling of Location Character and Hydration
Abstract
Properties of the standard solvatochromic Reichardt’s dye in micelles of sodium cetyl sulfate at 50°C were investigated by means of molecular dynamics simulations. The characteristics of the localization and orientation of the dye molecule as well as its microenvironment were obtained. The calculated characteristics were compared with those in micelles of sodium dodecyl sulfate at 50°C and 25°C as well as with those in micelles of cetyltrimethylammonium bromide at 25°C. The localization, orientation and hydration of the dye in both anionic micelles at both temperatures were found similar and moderately different from those in the cationic micelles. The impact of the hydrocarbon tail length and headgroup nature on these characteristics is discussed.
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References
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Citations
Nitroxyl spin probe in ionic micelles: A molecular dynamics study
(2020) Kharkov University Bulletin Chemical Series
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