A Numerical simulation method for analyzing 1H spin diffusion NMR for Multicomponent and multiphase polymer systems,Solid State Nuclear Magnetic Resonance

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A Numerical simulation method for analyzing 1H spin diffusion NMR for Multicomponent and multiphase polymer systems
Solid State Nuclear Magnetic Resonance ( IF 1.8 ) Pub Date : 2024-06-26 , DOI: 10.1016/j.ssnmr.2024.101946
Xuran Jin ₁ , Wei Chen ₂

Affiliation

A numerical simulation method, namely, , 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 (), proton density (), lamellar thickness (), and spin diffusion coefficient () 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 (-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).

中文翻译：

分析多组分和多相聚合物体系 1H 自旋扩散 NMR 的数值模拟方法

报道了一种基于 Levenberg-Marquardt 算法和伪二维扩散模型来模拟质子自旋扩散 NMR 的数值模拟方法，即。该方法用于精确量化多相聚合物体系内相间的动力学异质性。数值模拟方法提供了每个组分的自旋晶格弛豫时间 ()、质子密度 ()、层状厚度 () 和自旋扩散系数 () 的测量结果。采用伪二维扩散模型来模拟质子自旋扩散建立/衰变曲线，同时计算岛状结构的横向分数（-比率）。这种方法已成功应用于各种聚合物体系，例如半结晶聚合物（聚（ε-己内酯），PCL）、嵌段共聚物（苯乙烯-丁二烯-苯乙烯三嵌段共聚物，SBS）和增塑半聚合物（聚乙烯醇，聚乙烯醇）。

更新日期：2024-06-26

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