Lipid aggregate formation at an oscillating bubble surface: a simulation study

We perform a molecular dynamics simulation study of the behavior of a lipid coating layer on an oscillating bubble surface. Micrometer sized bubbles, stabilized with a lipid monolayer coating, are used in acoustic imaging as a contrast agent. The coating layer is expected to be strongly influenced by the oscillation of the bubble in the high frequency sound field, with a period of a microsecond. The typical time scale of molecular motion, however, is of the order of femtoseconds. One of the challenges is to bridge this nine decade gap in time scales. To this end we have developed a model that is highly coarse grained, but still features the essential mechanisms determining lipid dynamics, with time scales of picoseconds. This approach allows us to severely restrict the computing times, although we make use of very modest computing equipment. We show in our simulation that the amphiphilic monolayer folds upon contraction of the bubble, and forms micellar aggregates at the air-water interface. Some micellar structures survive consecutive re-expansion and indeed remain persistent over several cycles. These structures may add to the anisotropic behavior of the bubbles under oscillating conditions. We also investigated temperature and frequency dependence.