Figure 3:
Self-assembly outcomes are dictated by the protonation state of the membranes. a. Molecular dynamics simulations of an octanoic acid (OA) bilayer with three octanoates for every octanoic acid molecule (3:1) showed that such bilayers exhibited short-wavelength fluctuations, and have a bending modulus Kc equal to 5.5 kT. b. Molecular dynamics simulations of an OA bilayer with one octanoate for every octanoic acid molecule (1:1) showed that such bilayers fluctuate less, and have a bending modulus Kc greater than 20 kT. c. The profiles showing distributions of oxygen sites perpendicular to the bilayer are shown for both 3:1 and 1:1 systems. The 3:1 bilayer was thinner than the 1:1 bilayer.