Experimentally Validated Physics-Based Coarse-Grained and Multiscale Simulations of Soft Matter Cavitation

We propose to continue our research on the influence of cavitation on soft materials. The research will be performed in collaboration with the team in Laurence Livermore National Laboratory (LLNL). Experimental work will be done (in LLNL) on systems such as polymers and lipid bilayers. Simulations using coarse-grained molecular dynamics technique will be performed on same systems as in experiments, but they willalso go beyond the experimental studies. The main emphasis of our proposed research at UNC will be to understand, by using simulations, how cavitation influences the integrity of molecular assemblies found in brain area. Specifically we plan to study the change inthe integrity of (a) ion conductance channel bundle located in the nodes of Ranvier (b) the integrity of myelin sheath and (c) the integrity of blood-brain barrier separating blood capillaries from the brain tissue.