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汉森溶解度参数在菌混合物中的应用:经验模型和半经验模型之间的差异
Cláudio C Fernandes1, Alexandre Paiva1, Reza Haghbakhsh1
1LAQV, REQUIMTE, Departamento de Química, Nova School of Science and Technology, 2829-516, Caparica, Portugal.
这项研究使用实证和半实证模型估计了天然深层食用系统 (NADES) 的汉森溶解性参数 (HSP). 结果显示,经验模型对常规溶剂最好,对NADES类似,尽管存在键参数差异.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
背景情况:
- 汉森溶解性参数 (HSP) 对于预测物质混合性至关重要.
- 现有的HSP模型主要设计用于简单的分子和溶液.
- 由于其复杂的性质,自然深层水学系统 (NADES) 对HSP预测提出了独特的挑战.
研究的目的:
- 用实证模型 (EM) 和半实证模型 (SEM) 来估计NADES的HSP.
- 为了比较EM和SEM对NADES预测的HSP之间的差异和相似之处.
- 使用常规溶剂与已知的实验HSP验证模型性能.
主要方法:
- 使用常规溶剂对经验和半经验模型进行初步测试.
- 使用选择的EM和SEM,对一组NADES的HSP估计.
- 对预测的HSP进行比较分析,重点关注参数差异,特别是对于键组件.
主要成果:
- 经验模型 (EM) 证实对常规溶剂最适合.
- 在传统溶剂和NADES之间观察到类似的趋势,涉及到模型适用性.
- 在键参数中发现了显著的差异,特别是在极性NADES中.
- 结合半经验模型,提高了键参数的相似性.
结论:
- 经验模型是估计NADES中HSP的可行方法,尽管存在固有的模型限制.
- 虽然键参数估计显示了变化,但其他HSP组件在模型中表现出很好的相似性.
- 结合半经验模型的混合方法可以提高像NADES这样的复杂系统中键参数预测的准确性.
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