Rotaxane for Molecular Memory Applications

Abstract

Rotaxane molecules exhibit property of switching between two stable states with distinct resistances, hence enabling them to be potentially used for molecular memory applications. In this poster, we present our work of using VMD (Visual Molecular Dynamics) and NAMD (Nanoscale Molecular Dynamics) tools to perform molecular dynamics simulation on [2]rotaxane to investigate its switching mechanism and see how environment factors such as temperature, solvents affect its switching behavior. This could lay out the foundation to utilize rotaxane for implementation of molecular memory devices, potentially enabling extremely high-density data storage. Furthermore, we explore the interference among neighboring rotaxane molecules to guide the design of the rotaxane memory array, which could be used to determine the optimal pitch for reliable performance. Simulation results show [2]rotaxane molecules could be potential candidate for next-generation molecular memory applications.