Abstract
The $L_\alpha$ phase of lipid bilayers is a fluid self-assembled state, key to the formulation of cosmetics, detergents and pharmaceutics. Despite having been extensively scrutinized in self-assembled phospholipid or surfactant bilayers, the formation of a fluid $L_\alpha$ state has defied understanding in mixtures of fatty alcohols, surfactants and water, where is viewed as the essential step for the preparation of creamy dispersions. Here, atomistic molecular dynamics simulations show the existence of a fluid bilayer in aqueous mixtures of cetyl (C$_{16}$OH) and stearyl (C$_{18}$OH) alcohols, and cetyl-trimethylammonium chloride (CTAC). These simulated bilayer systems display not only a rich temperature phase diagram with many of the features seen in experiments but carry also the unambigous signature of fluid bilayer behavior.
Highlights
Fatty alcohols (FAs) are amphiphilic molecules associating a polar hydroxyl head to an alkyl chain tail [CH3 − (CH2)n−1−OH] [1]
Fatty alcohols alone adopt various ordered structures with poor hydration capacity [12,13,14], preventing mixtures of water and fatty alcohols to be formulated as creams with the desired homogeneity, stability, and viscoelasticity: only when an appropriate proportion of surfactants is added to the mixture can the lamellar gel network structure be obtained [8]
We perform all-atom molecular dynamics simulations of aqueous solutions of cetyl (C16OH) and stearyl (C18OH) alcohols and cetyl-trimethylammonium chloride (CTAC), a typical mixture leading to the formation of lamellar gel networks [8,10,15]
Summary
Fatty alcohols (FAs) are amphiphilic molecules associating a polar hydroxyl head to an alkyl chain tail [CH3 − (CH2)n−1−OH] [1]. We perform all-atom molecular dynamics simulations of aqueous solutions of cetyl (C16OH) and stearyl (C18OH) alcohols and cetyl-trimethylammonium chloride (CTAC), a typical mixture leading to the formation of lamellar gel networks [8,10,15].
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