Correlation between Comprehensive 2D Liquid Chromatography and Monte Carlo Simulations for Branched Polymers,Macromolecules

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Correlation between Comprehensive 2D Liquid Chromatography and Monte Carlo Simulations for Branched Polymers
Macromolecules ( IF 5.1 ) Pub Date : 2018-06-28 00:00:00 , DOI: 10.1021/acs.macromol.8b00667
Nico Apel ₁ , Vaidyanath Ramakrishnan ₂ , Elena Uliyanchenko ₂ , Stephan Moyses ₃ , Christian Wold ₂ , Tibor Macko ₁ , Robert Brüll ₁

Affiliation

Detailed knowledge on structural information is required to derive the rheological properties of branched polymers. Size-exclusion chromatography with triple-detection (TD-SEC), comprising a concentration, a light scattering, and a viscosity detector, is a powerful tool to analyze the degree of branching of polymers as a function of their molar masses. However, TD-SEC alone is incapable of fully deconvoluting complex polymer systems. In this study we discuss a more sophisticated approach that includes coupling of TD to our recently described novel online two-dimensional liquid chromatography method (2D-LC), based on solvent gradient at near-critical conditions in the first dimension. Thus, a contour plot of the branching ratio is presented, and unique detailed information on the degree of branching can be derived for branched polycarbonate (PC) sample. Furthermore, the molar mass distributions of separated linear and branched PC chains as well as their fractions in the polymer are quantified. The corresponding data are correlated to Monte Carlo simulations of the polycondensation process of a branched PC, and both methods show a high level of agreement in the determined molar mass distributions of the linear and branched PC chains as well as their fractions. Finally, the influence of chemical structure on rheological properties is demonstrated.

中文翻译：

综合二维液相色谱与支链聚合物的蒙特卡洛模拟之间的相关性

需要有关结构信息的详细知识才能得出支链聚合物的流变性质。具有三重检测（TD-SEC）的尺寸排阻色谱法（包括浓度，光散射和粘度检测器）是一种功能强大的工具，可以分析聚合物的支化程度随其摩尔质量的变化。但是，仅TD-SEC无法完全解卷积复杂的聚合物系统。在这项研究中，我们将讨论更复杂的方法，其中包括将TD耦合到我们最近描述的新颖的在线二维液相色谱方法（2D-LC），该方法基于第一维中近临界条件下的溶剂梯度。因此，给出了分支比的等高线图，对于支化聚碳酸酯（PC）样品，可以获得有关支化度的独特详细信息。此外，定量了分离的线性和支链PC链的摩尔质量分布以及它们在聚合物中的分数。相应的数据与支链PC的缩聚过程的蒙特卡洛模拟相关，两种方法在确定的线性和支链PC链的摩尔质量分布及其分数方面均显示出较高的一致性。最后，证明了化学结构对流变性能的影响。相应的数据与支链PC的缩聚过程的蒙特卡洛模拟相关，两种方法在确定的线性和支链PC链的摩尔质量分布及其分数方面均显示出较高的一致性。最后，证明了化学结构对流变性能的影响。相应的数据与支链PC的缩聚过程的蒙特卡罗模拟相关，并且两种方法在确定的线性和支链PC链的摩尔质量分布及其分数方面均显示出较高的一致性。最后，证明了化学结构对流变性能的影响。

更新日期：2018-06-28

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