Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)

Abstract: We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, memantine and rimantadine) and two artificial molecules (Adamantane+Na and Diamantane+Na) are studied separately in 125-molecule simulation systems. We performed DFT calculations to optimize their molecular geometries and obtain atomic electronic charges for the corresponding MD simulation, by which we obtained self-assembly structures and simulation trajectories for the seven molecules. Radial distribution functions and structure factors studies showed clear phase transitions for the seven molecules.