【摘 要】
：
以PEO-PPO-PEO嵌段共聚物的PO嵌段数和PO/EO嵌段数之比作为描述符,建立了两参数临界胶团浓度QSPR模型,模型具有物理化学意义,与Tanford热力学模型反映的胶团聚集的结论一致,
【机 构】
：
中国科学院过程工程研究所中国科学院绿色过程与工程重点实验室,中国科学院研究生院,
论文部分内容阅读
以PEO-PPO-PEO嵌段共聚物的PO嵌段数和PO/EO嵌段数之比作为描述符,建立了两参数临界胶团浓度QSPR模型,模型具有物理化学意义,与Tanford热力学模型反映的胶团聚集的结论一致,可以反映出不同的嵌段共聚物结构对其胶团化自由能的贡献。以嵌段共聚物EO数和表面张力建立了两参数临界胶团温度QSPR模型。本文建立的QSPR模型的数学形式简单,可以快速得到PEO-PPO-PEO嵌段共聚物的聚集数据,具有很好的预报能力,与实验值相关性明显优于文献中的热力学经验模型。
Based on the ratio of PO block and PO / EO block number of PEO-PPO-PEO block copolymer, a QSPR model with two parameters critical micelle concentration was established. The model has the physicochemical meaning, which is in agreement with the Tanford thermodynamic model The agglomeration conclusion is consistent, which can reflect the contribution of different block copolymer structures to the free energy of the micelle. A two-parameter critical micelle temperature QSPR model was established based on the EO number and surface tension of block copolymers. The QSPR model established in this paper has a simple mathematical form and can quickly obtain the aggregated data of the PEO-PPO-PEO block copolymer with good predictive ability. The correlation with the experimental data is obviously better than that of the thermodynamic empirical model in the literature.
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