The molecular-scale morphology and topology of polyamide composite membranes determine the performance characteristics of these materials. However, molecular-scale simulations are computationally expensive and morphological and topological characterization of molecular structures are not well developed. Molecular dynamics simulation and analysis methods for the polymerization, hydration, and quantification of polyamide membrane structures were developed and compared to elucidate efficient approaches for producing and analyzing the polyamide structure. Polymerization simulations that omitted the reaction-phase solvent did not change the observed hydration, pore-size distribution, or water permeability, while improving the simulation efficiency. Pre-insertion of water into the aggregate pores (radius ≈ 4 Å) of dry domains enabled shorter hydration simulations and improved simulation scaling, without altering pore structure, properties, or performance. Medial axis and Minkowski functional methods were implemented to identify permeation pathways and quantify the polyamide morphology and topology, respectively. Better agreement between simulations and experimentally observed systems was accomplished by increasing the domain size rather than increasing the number of ensemble realizations of smaller systems. The largest domain hydrated was an order of magnitude larger by volume than the largest domain previously reported. This work identifies methods that can enable more efficient and meaningful fundamental modeling of membrane materials.
Keywords: Minkowski functionals; hydration methods; molecular dynamics; polymerization; pore morphology and topology.