Insights on Betaine + Lactic Acid Deep Eutectic Solvent

The properties of the betaine + lactic acid deep eutectic solvent were studied using combined experimental and computational methods. The effects of betaine + lactic acid mole ratio, water content, and temperature on the properties of the fluids and microscopic structuring were analyzed in this work. Computational studies using quantum chemistry and classical molecular dynamics simulations allowed an analysis of the characteristics of intermolecular forces, particularly for hydrogen bonding, molecular arrangements in the liquid phases, and their role on fluid’s properties. The considered deep eutectic properties can be fine-tuned through variations in the mole ratios and water content, thus increasing the suitability of this fluid for industrial applications.