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Solubility parameters and solvent affinities for polycaprolactone: A comparison of methods
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2020-01-08 , DOI: 10.1002/app.48908 David S. Boucher 1
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2020-01-08 , DOI: 10.1002/app.48908 David S. Boucher 1
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Intrinsic viscosity measurements were used in combination with the functional solubility parameter (FSP) and Hansen solubility parameter (HSP) fitting methods to determine the solubility parameters (SPs) of polycaprolactone (PCL). Despite using only eight solvents, a simple similarity criteria approach showed that the HSPs and FSPs were good predictors of the relative solvent‐PCL affinity compared to HSPs available in the literature and SPs calculated using additive group contribution methods. Three complementary computational methodologies—Conductor‐like Screening MOdel for Real Solvents (COSMO‐RS), partial solvation parameters (PSPs), and a thermodynamic quantitative structure–property relationship (QSPR) approach—were used to substantiate the relative solvent–PCL affinities revealed by the intrinsic viscosity measurements. The solvent affinities predicted by all three techniques were in good agreement with the trend observed in the experimental intrinsic viscosity data, but the COSMO‐RS activity coefficients, ln(γPCL), were slightly superior to the PSP and thermodynamic QSPR methods, particularly when incorporating the Elbro free‐volume combinatorial correction in the COSMO‐RS calculations. As part of this study, the FSP fitting algorithm was modified to obtain the PSPs for PCL in terms of the intrinsic viscosity data, thereby, presenting a promising new way to calculate the PSPs of polymers from empirical solubility and solvent affinity data. © 2020 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020, 137, 48908.
中文翻译：
聚己内酯的溶解度参数和溶剂亲和力：方法比较
固有粘度测量与功能溶解度参数（FSP）和汉森溶解度参数（HSP）拟合方法结合使用，以确定聚己内酯（PCL）的溶解度参数（SPs）。尽管仅使用了八种溶剂，但是一种简单的相似性标准方法表明，与文献中可用的HSP和使用加成基贡献法计算的SP相比，HSP和FSP是相对溶剂PCL亲和力的良好预测指标。三种互补的计算方法-用于真实溶剂的类似导体的筛选模型（COSMO-RS），部分溶剂化参数（PSPs）和热力学定量结构-性质关系（QSPR）方法-用于证实相对的溶剂-PCL亲和力通过特性粘度测量。PCL）略优于PSP和热力学QSPR方法，特别是将COSMO-RS计算中纳入Elbro自由体积组合校正时。作为这项研究的一部分，对FSP拟合算法进行了修改，以根据特性粘度数据获得PCL的PSP，从而为根据经验溶解度和溶剂亲和力数据计算聚合物的PSP提供了一种有希望的新方法。©2020 Wiley Periodicals，Inc. J.Appl。Polym。科学 2020，137，48908。
更新日期：2020-01-08
中文翻译：
聚己内酯的溶解度参数和溶剂亲和力：方法比较
固有粘度测量与功能溶解度参数（FSP）和汉森溶解度参数（HSP）拟合方法结合使用，以确定聚己内酯（PCL）的溶解度参数（SPs）。尽管仅使用了八种溶剂，但是一种简单的相似性标准方法表明，与文献中可用的HSP和使用加成基贡献法计算的SP相比，HSP和FSP是相对溶剂PCL亲和力的良好预测指标。三种互补的计算方法-用于真实溶剂的类似导体的筛选模型（COSMO-RS），部分溶剂化参数（PSPs）和热力学定量结构-性质关系（QSPR）方法-用于证实相对的溶剂-PCL亲和力通过特性粘度测量。PCL）略优于PSP和热力学QSPR方法，特别是将COSMO-RS计算中纳入Elbro自由体积组合校正时。作为这项研究的一部分，对FSP拟合算法进行了修改，以根据特性粘度数据获得PCL的PSP，从而为根据经验溶解度和溶剂亲和力数据计算聚合物的PSP提供了一种有希望的新方法。©2020 Wiley Periodicals，Inc. J.Appl。Polym。科学 2020，137，48908。
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