Abstract
In this study, we investigate the dynamic processes and mechanical properties of lipid nanoparticle mixtures in a melt via dissipation particle dynamic simulation. By investigating the distribution of nanoparticles in lamellar and hexagonal lipid matrices in equilibrium state and dynamic processes, we observe that the morphology of such composites depends not only on the geometric features of the lipid matrix but also on the concentration of nanoparticles. The dynamic processes are also demonstrated by calculating the average radius of gyration, which indicates the isotropic conformation of lipid molecules in the x-y plane and that the lipid chains are stretched in the z direction with the addition of nanoparticles. Meanwhile, we predict the mechanical properties of lipid-nanoparticle mixtures in lamellar structures by analyzing the interfacial tensions. Results show that the interfacial tension decreased with the increase in nanoparticle concentration. These results provide molecular-level information for the rational and a priori design of new lipid nanocomposites with ad hoc tailored properties.