Hydrophilic domain structure in polymer exchange membranes: Simulations of NMR spin diffusion experiments to address ability for model discrimination

摘要: We detail the development of a flexible simulation program (NMR_DIFFSIM) that solves nuclear magnetic resonance (NMR) spin diffusion equation for arbitrary polymer architectures. The was used to explore proton (1H) NMR behavior predicted range geometrical models describing exchange membranes. These results were also directly compared with more complex domain structures obtained from molecular dynamics (MD) simulations. numerical implementation and capabilities NMR_DIFFSIM demonstrated by evaluating experimental hydrophilic structure in sulfonated Diels-Alder Poly(Phenylene) (SDAPP) impact morphology variations as function sulfonation hydration level on resulting determined. simulations allowed us critically address ability discriminate between different structural models, highlight extremely high fidelity data required accomplish this. A direct comparison double-quantum-filtered 1H SDAPP membranes MD-proposed morphologies revealed excellent agreement, providing support MD at low moderate levels. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Phys. 2018, 56, 62–78