Intermolecular Forces Model for Lipid Microbubble Shells.

Lipid-coated microbubbles are currently used clinically as ultrasound contrast agents for echocardiography and radiology and are being developed for many new diagnostic and therapeutic applications. Accordingly, there is a growing need to engineer specific formulations by employing rational design to guide lipid selection and processing. This approach requires a quantitative relationship between lipid chemistry and interfacial properties of the microbubble shell. Just such a model is proposed here on the basis of lateral Coulomb and van der Waals interactions between lipid head- and tailgroups, using previous coarse graining and force fields developed for molecular dynamics simulations. The model predicts with sufficient accuracy the monolayer permeability, the elasticity as a function of either lipid composition or temperature, and the equilibrium spreading surface tension of the lipid onto an air/water interface. In the future, the intermolecular forces model could be employed to elucidate more complex phenomena and to engineer novel microbubble formulations.