Comparison of Various Methods to Analyze Aperiodic Percolated Nanostructures in Molecular Dynamics simulations

Aperiodic percolated structures (APS) exist in various systems ranging from polymer blends to mixtures of metallic alloys. Although the length scales of these materials differ, the same methods can be used to analyze their structural features. Transport properties in hydrated membranes depend on the detailed structure of the APS material. Therefore, it is important to establish methods of measuring morphology of APS. For this study, various APS are built by changing the compositions of acid-containing terpolymers at a fixed hydration using all-atom molecular dynamics simulation. Water diffusivity is the transport feature of interest. Thus, geometric, fractal, and network analysis methods are used to analyze APS to uncover the influence structure has on the diffusivity of water. This comparative study demonstrates the strengths and weaknesses of each analysis method and provides a platform for correlating APS with transport properties.