Langmuir, Vol.11, No.8, 2957-2965, 1995
Structural-Properties of 1,2-Diacyl-Sn-Glycerol in Bulk and at the Water Interface by Molecular-Dynamics
We performed four different molecular dynamics (MD) simulations of 1,2-dilauroyl-sn-glycerol (DLG) systems at 300 and 360 K : a crystal simulation, a pure DLG oil phase, a DLG oil phase in contact with a water layer, and an oil/monolayer/water simulation. All these systems were simulated for several nanoseconds in total. We describe the behavior of the DLG molecules in the lipid phase as well as at the aqueous interface. The crystal and pure oil phase tend to converge to the same overall structure (i.e., an isotropic liquid), as do the systems with an aqueous interface, although equilibrium for the crystal and monolayer system has not yet been reached compared to their counterpart. The presence of an aqueous interface induces layering of the lipid molecules. The overall properties like density, hydrogen bonding, and rdf’s converge at the different temperatures. We can conclude that the rearrangement of the DLG molecules in these DLG systems is a slow process, but we estimate that the equilibrium for these systems at 360 K, the liquid phase, will be reached within a few nanoseconds, for the DLG molecules diffuse over nanometers on a nanosecond time scale.