Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents

Choline-chloride based deep eutectic solvents (DES) have been used for several different applications (e.g., solubility, electrochemistry, and purifications) due to their relative inexpensive and readily available nature. In this work, three choline chloride-based DESs are simulated using molecular dynamics to study the hydrogen bonding interactions of the system. Three hydrogen bond donors (HBD) are studied in order to determine the changes in the hydrogen bonding interactions when the HBD is different in the DES. One dicarboxylic acid and two polyols (with different number of OH groups) were chosen as the HBDs of interest. First, the simulations are validated by comparing simulated and experimental thermodynamic and transport properties, when possible. Then, for maline (choline chloride/malonic acid), the more anomalous system studied here, molecular simulations complement results obtained from an FTIR spectroscopic study in order to further understand this unique system. Good agreement with experimenta...

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