A Numerical Simulation Method for Analyzing 1H Spin Diffusion NMR for Multicomponent and Multiphase Polymer Systems
Solid State Nuclear Magnetic Resonance(2024)
摘要
A numerical simulation method, namely, SDNMR-WEBFIT, is reported for simulating proton spin diffusion NMR based on the Levenberg-Marquardt algorithm and a pseudo-2D diffusion model. This method is used for the precise quantification of dynamics heterogeneity of the interphase within multiphase polymer systems. The numerical simulation method provides measurements of spin-lattice relaxation time (T1), proton density (ρH), lamellar thickness (d), and spin diffusion coefficient (D) for each component. The pseudo-2D diffusion model is employed to simulate the proton spin diffusion build-up/decay curves, simultaneously calculating the lateral fraction of island-like structures (x-ratio). Such approach was successfully applied to various polymer systems, such as semi-crystalline polymer (Poly(ε-caprolactone), PCL), block copolymers (Styrene-butadiene-styrene triblock copolymer, SBS), and plasticized semi-polymers (Polvinyl alcohol, PVA).
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关键词
Spin diffusion,Levenberg-Marquardt algorithm (L-M algorithm),Pseudo-2D diffusion model,Numerical simulation
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