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首页> 外文期刊>Macromolecular theory and simulations >An improved non-isothermal kinetic model for prediction of extent of transesterification reaction and degree of randomness in PET/PEN blends
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An improved non-isothermal kinetic model for prediction of extent of transesterification reaction and degree of randomness in PET/PEN blends

机译：一种改进的非等温动力学模型，用于预测PET / PEN共混物中的酯交换反应程度和无规度

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摘要

An improved non-isothermal kinetic model was developed based on mass balance and Arrhenius laws using a second-order reversible reaction capable of predicting the extent of transesterification reaction (X) and the degree of randomness (RD) in poly(ethylene terephthalate) (PET)/poly(ethylene naphthalene-2,6-dicarboxylate) (PEN) blends prepared by a twin screw micro-compounder over a full composition range under different processing conditions. The experimental values of X and RD were determined by H-1-NMR and a direct relationship between them developed. The model constants were tuned by an optimization method using half of the experimental data, with the other half used for verification. Good agreement was found between the experimental and theoretical data in the verification stage and, therefore, it was concluded that the model is capable of predicting the extent of transesterification reaction with a high level of confidence for a wide range of processing conditions. Similarly to the experimental results, the model showed that, among all parameters affecting the extent of trans esterification reaction, the time and temperature play the major role, whereas the blend composition does not have a significant role.
机译：基于质量平衡和阿伦尼乌斯定律，使用能够预测聚对苯二甲酸乙二酯（PET）的酯交换反应程度（X）和无规度（RD）的二级可逆反应，开发了一种改进的非等温动力学模型。 /双（亚乙基萘-2,6-二羧酸酯）（PEN）共混物，由双螺杆微粉碎机在不同加工条件下的整个组成范围内制备。 X和RD的实验值通过H-1-NMR确定，并建立了它们之间的直接关系。通过使用一半实验数据的优化方法对模型常数进行调整，另一半用于验证。在验证阶段，实验数据和理论数据之间发现了很好的一致性，因此，可以得出结论，该模型能够在广泛的加工条件下以高置信度预测酯交换反应的程度。与实验结果相似，该模型表明，在影响酯交换反应程度的所有参数中，时间和温度起主要作用，而共混物的组成没有明显作用。

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