--- trunk/xDissertation/Conclusion.tex 2008/01/30 16:01:02 3336 +++ trunk/xDissertation/Conclusion.tex 2008/03/05 23:34:04 3360 @@ -1 +1,64 @@ \chapter{\label{chap:conclusion}CONCLUSION} + +This dissertation has shown the efforts to the understanding of the +structural properties and phase behavior of lipid membranes. In +Ch.~\ref{chap:mc}, we present a simple model for dipolar elastic +membranes that gives lattice-bound point dipoles complete +orientational freedom as well as translational freedom along one +coordinate (out of the plane of the membrane). There is an additional +harmonic term which binds each of the dipoles to the six nearest +neighbors on either triangular or distorted lattices. The +translational freedom of the dipoles allows triangular lattices to +find states that break out of the normal orientational disorder of +frustrated configurations and which are stabilized by long-range +anti-ferroelectric ordering. In order to break out of the frustrated +states, the dipolar membranes form corrugated or ``rippled'' phases +that make the lattices effectively non-triangular. We observe three +common features of the corrugated dipolar membranes: 1) the corrugated +phases develop easily when hosted on triangular lattices, 2) the wave +vectors for the surface ripples are always found to be perpendicular +to the dipole director axis, and 3) on triangular lattices, the dipole +director axis is found to be parallel to any of the three equivalent +lattice directions. + +Ch.~\ref{chap:md} we developed a more realistic model for lipid +molecules compared to the simple point dipole one. To further address +the dynamics properties of the ripple phase, the simulation method is +switched to molecular dynamics. Symmetric and asymmetric ripple +phases have been observed to form in the simulations. The lipid model +consists of an dipolar head group and an ellipsoidal tail. Within the +limits of this model, an explanation for generalized membrane +curvature is a simple mismatch in the size of the heads with the width +of the molecular bodies. The persistence of a {\it bilayer} structure +requires strong attractive forces between the head groups. One +feature of this model is that an energetically favorable orientational +ordering of the dipoles can be achieved by out-of-plane membrane +corrugation. The corrugation of the surface stabilizes the long range +orientational ordering for the dipoles in the head groups which then +adopt a bulk anti-ferroelectric state. The structural properties of +the ripple phase we observed in the dynamics simulations are +consistant to that we observed in the Monte Carlo simuations of the +simple point dipole model. + +To extend our simulations of lipid membranes to larger system and +longer time scale, an algorithm is developed in Ch.~\ref{chap:ld} for +carrying out Langevin dynamics simulations on complex rigid bodies by +incorporating the hydrodynamic resistance tensors for arbitrary shapes +into an advanced symplectic integration scheme. The integrator gives +quantitative agreement with both analytic and approximate hydrodynamic +theories for a number of model rigid bodies, and works well at +reproducing the solute dynamical properties (diffusion constants, and +orientational relaxation times) obtained from explicitly-solvated +simulations. A $9$ times larger simulation of the lipid bilayer are +carried out for the comparison with the molecular dynamics simulations +in Ch.~\ref{chap:md}, the results show the structural stability of the +ripple phase. + +The structural properties and the formation mechanism for the ripple +phase of lipid membranes are elucidated in this dissertation. However, +the importance of the ripple phase in the experimental view is still a +mystery, hopefully, this work can contribute some flame to the +lighting of the experimental field. Further insights of the phase +behavior of the lipid membranes can be obtained by applying a atomic +or more detailed molecular model with information of the fatty chains +of the lipid molecules.