Mass transfer across self-assembled membranes plays an important role in numerous applications, including separations, drug delivery, and detoxification. In this talk, we present results of computational studies of transport across two classes of self-assembled membranes, namely lipid bilayers and surfactant monolayers. The studies are performed using coarse-grained molecular dynamics simulations. It is shown that barriers to solute transport imposed by membranes consist of static and dynamic components. The static barriers are controlled by the width and density of the hydrophobic and hydrophilic region of the membrane, as well as the hydrophobic/hydrophilic nature of the solute. It is shown that these barriers can be controlled, e.g. by varying the surfactant length. The dynamic barriers arise due to flexibility of self-assembled membranes and their tendency to deform in response to presence of a solute. We discuss possibility of controlling the dynamic barriers by varying the membrane flexibility.

Static and dynamic barriers to molecular transport across self-assembled membranes

243rd National Meeting (2012)

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