Algorithms for Modeling the Dynamics and Phase Transitions of Lipid Bilayers

I present a dissertation concerning the structural properties and phase behavior of lipid bilayers. The ripple phase, named for the periodic buckling of the membrane, is an thermotropic phase which develops either from heating the gel phase or cooling the fluid phase. This phase typically exhibits surface buckling with wavelengths of 100 Ì¢è ' 250 angstroms and amplitudes of 10 Ì¢è ' 50 angstroms. At first, I investigated the system by using Monte Carlo simulations on a simple dipolar membrane model. Secondly, to obtain the dynamical properties of the ripple phase of lipid membranes, molecular dynamics simulations were performed on a more realistic molecular-scale lipid model. Finally, an algorithm of Langevin dynamics was developed to investigate the ripple phase in an implicit solvent environment.