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Model of aliphatic polyesters hydrolysis comprising water and oligomers diffusion
Polymer Degradation and Stability ( IF 6.3 ) Pub Date : 2018-11-16 , DOI: 10.1016/j.polymdegradstab.2018.11.017
P.I. Borovikov , A.P. Sviridov , E.N. Antonov , A.G. Dunaev , L.I. Krotova , T.Kh. Fatkhudinov , V.K. Popov

The work is dedicated to the development of mathematical models of hydrolysis of aliphatic polyesters in aqueous media under conditions of water and oligomers diffusion. Water molecule is considered as a reagent in hydrolysis reactions, oxidation reactions and influence of the autocatalytic channel are taken into account. The analysis of the spatiotemporal distribution of molecular weight of the polymer depending on the hydrolysis reaction rate constants, the diffusion coefficients of water and short oligomers has been carried out. In case of large water diffusion coefficients, the heterogeneous channel of polymer hydrolysis is actually described by the equation of pseudo-first order, as in most modern models, and occurs predominantly in the volume (V-type). With the decreasing water diffusion coefficient, the participation of water as a reagent becomes very important. The resorption of the polymer occurs mainly near the surface (S-type). The comparison/verification of the developed computer model has been carried out basing on experimental data for molecular weight dynamic of monolithic polylactoglycolide samples (75:25) of different thicknesses in phosphate-buffer saline. The choice of kinetics parameters of hydrolysis reactions and diffusion coefficients of water and oligomers has been justified by fitting of experimental and model data.



中文翻译:

包含水和低聚物扩散的脂肪族聚酯水解模型

这项工作致力于开发在水和低聚物扩散条件下,水性介质中脂族聚酯水解的数学模型。水分子被认为是水解反应中的试剂,考虑了氧化反应和自催化通道的影响。已经进行了取决于水解反应速率常数,水和短低聚物的扩散系数的聚合物分子量的时空分布分析。在大的水扩散系数的情况下,与大多数现代模型一样,聚合物水解的非均质通道实际上是由拟一阶方程描述的,并且主要发生在体积(V型)中。随着水扩散系数的降低,水作为试剂的参与变得非常重要。聚合物的吸收主要发生在表面附近(S型)。已开发的计算机模型的比较/验证是基于在磷酸盐缓冲液中不同厚度的整体式聚乳酸乙交酯样品(75:25)的分子量动态的实验数据进行的。通过拟合实验数据和模型数据证明了水解反应动力学参数的选择以及水和低聚物的扩散系数的合理性。25)在磷酸盐缓冲液中的厚度不同。通过拟合实验数据和模型数据证明了水解反应动力学参数的选择以及水和低聚物的扩散系数的合理性。25)在磷酸盐缓冲液中的厚度不同。通过拟合实验数据和模型数据证明了水解反应动力学参数的选择以及水和低聚物的扩散系数的合理性。

更新日期:2018-11-16
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