剖析水性深溶解剂中的分子相互作用:基于胆和乙胆的烯糖醇异构体的多尺度研究
Dorota Warmińska1, Adrianna Sutkowska1, Marzena Jamrógiewicz2
1Department of Physical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, ul. Narutowicza 11/12, 80-233 Gdańsk, Poland.
The journal of physical chemistry. B
|February 16, 2026
概括
水显著改变了深层欧性溶剂 (DES) 的分子结构和热力学特性. 了解这些相互作用对于设计基于胆化物 (ChCl) 或乙胆化物 (AChCl) 和乙醇的新型绿色溶剂至关重要.
科学领域:
- 绿色化学 绿色化学
- 物理化学 物理化学
- 超分子化学 超分子化学
背景情况:
- 深度浸泡溶剂 (DES) 正在成为传统溶剂的可持续替代品.
- 它们的热力学行为很复杂,受到分子间力量和水含量的影响.
- 胆化物 (ChCl) 或乙胆化物 (AChCl) 与二醇是有希望的DES候选物.
研究的目的:
- 研究水如何影响特定DES的分子组织和热力学特性.
- 在水性DES系统中建立分子相互作用和宏观行为之间的联系.
- 开发用于设计具有所需性质的水性DES的预测模型.
主要方法:
- 实验测量四个DES的密度和声速,使用各种成分和温度的水.
- 热力学分析包括多余的摩尔体积,多余的异热压缩能力和普里戈金-弗洛里-帕特森 (PFP) 理论.
- 使用COSMO-RS进行计算建模,分析分子特异和相互作用.
- 基于COSMO-RS描述符的线性回归模型的开发,用于预测DES密度.
主要成果:
- 在DES中负的过量函数主要是由强键驱动的,相互作用强度在DES组合物之间有所不同.
- 添加水导致DESs的体积收缩减弱,这与1,3-propanediol (1,3-PG) 和乙胆 (AChCl) 的自我关联有关.
- 一个预测模型准确地估计了水性DES密度,强调了糖醇自我关联和水化能量学的重要性.
结论:
- 水对DES热力学的影响是多层次的,影响分子相互作用和散装性质.
- 该研究为了解和预测水性DES系统的行为提供了一个框架.
- 这些发现有助于合理设计各种应用的环保DES.
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