Shock-wave induced damage in lipid bilayers: a dissipative particle dynamics simulation study

Abstract

The effects of shock-wave impact on the damage of lipid bilayer membranes are investigated with dissipative particle simulations at constant energy (DPDE). A coarse-grained model for the phospholipid bilayer in aqueous environment is employed, which models single lipids as short chains consisting of a hydrophilic head and two hydrophobic tail beads. Water is modeled by mapping four H2O molecules to one water bead. Using the DPDE method enables us to faithfully simulate the non-equilibrium shock-wave process with a coarse-grained model as the correct heat capacity can be recovered. At equilibrium, we obtain self-stabilizing bilayer structures that exhibit bending stiffness and compression modulus comparable to experimental measurements under physiological conditions. We study in detail the damage behavior of the coarse-grained lipid bilayer upon high-speed shock-wave impact as a function of shock impact velocity and bilayer stability. A single damage parameter based on an orientation dependent correlation function is introduced. We observe that mechanical bilayer stability has only small influence on the resulting damage after shock-wave impact, and inertial effects play almost no role. At shock-front velocities below ≲ 3000 ms−1, we observe reversible damage, whereas for speeds ≳ 3900 ms−1 no such recovery, or self-repair of the bilayer, could be observed.