Application of Hansen solubility parameters in the eutectic mixtures: difference between empirical and semi-empirical...

Area of Science:

• Physical Chemistry
• Materials Science

Background:

• Hansen Solubility Parameters (HSPs) are crucial for predicting substance miscibility.
• Existing models for HSPs are primarily designed for simple molecules and solutions.
• Natural Deep Eutectic Systems (NADES) present unique challenges for HSP prediction due to their complex nature.

Purpose of the Study:

• To estimate HSPs for NADES using empirical models (EM) and semi-empirical models (SEM).
• To compare the differences and similarities between HSPs predicted by EM and SEM for NADES.
• To validate model performance using conventional solvents with known experimental HSPs.

Main Methods:

• Preliminary testing of empirical and semi-empirical models with conventional solvents.
• Estimation of HSPs for a set of NADES using selected EM and SEM.
• Comparative analysis of predicted HSPs, focusing on parameter discrepancies, especially for the hydrogen bond component.

Main Results:

• Empirical models (EM) confirmed as most suitable for conventional solvents.
• Similar trends observed between conventional solvents and NADES regarding model suitability.
• Significant discrepancies noted in the hydrogen bond parameter, particularly for polar NADES.
• Combining semi-empirical models improved similarity for the hydrogen bond parameter.

Conclusions:

• Empirical models are a viable approach for estimating HSPs in NADES, despite inherent model limitations.
• While hydrogen bond parameter estimation shows variability, other HSP components exhibit good similarity across models.
• Hybrid approaches combining semi-empirical models can enhance the accuracy of hydrogen bond parameter prediction in complex systems like NADES.