Simulation for diffusion behaviour of molecules in nanopattern-supported lipid bilayers based on random walk theory

In both the scientific and the technological approach, molecular manipulation with microscopic obstacles is of great importance. Recently, the application of a self-spreading lipid bilayer has attracted growing interest for its ability to transport any molecule in any desired direction. In this paper, we propose a new model, which imitates a self-spreading lipid bilayer on a substrate with metallic nanobarriers, to simulate the diffusion behaviours of molecules within it based on the random walk (RW) theory. The barriers are designed as Jones Tsai's experiments. The barrier's length, width, spacing, gap and interaction energy with molecules are investigated in this paper. The mean square displacement and diffusion coefficients (D) were calculated based on our simulation results. The results show that our simulation is consistent with the experiments. Comparing with the experimental techniques, this simulation work has improved the time- and space-resolution. Furthermore, it can simulate in rather long time-scale. Our RW models are expected to provide theoretical foundation for single molecular observation of hop diffusion in a lipid bilayer with metallic nanogates.