Abstract：
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).
摘要：
一种数值模拟方法,即,SDNMR-WEBFIT,据报道，它基于Levenberg-Marquardt算法和伪2D扩散模型来模拟质子自旋扩散NMR。此方法用于精确量化多相聚合物系统中界面相的动力学异质性。数值模拟方法提供了自旋晶格弛豫时间（T1）的测量，质子密度(ρH)，层状厚度（d），和各组分的自旋扩散系数(D)。伪二维扩散模型用于模拟质子自旋扩散的建立/衰减曲线，同时计算岛状结构的横向分数(x比)。这种方法被成功地应用于各种聚合物系统，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),和增塑的半聚合物(聚乙烯醇，PVA）。
