Liquid-liquid equilibrium experiment and mechanism analysis of menthol-based deep eutectic solvents extraction for separation of fuel additive tert-butanol

Deep eutectic solvents (DESs) were synthesized using menthol as hydrogen bond acceptor (HBA) and different carbon chain carboxylic acids as hydrogen bond donors (HBD). The liquid equilibrium (LLE) experiment was used to determine the distribution coefficient (beta) and slectivity (S) at standard atmospheric pressure and tem-perature. The effect of DESs on the separation efficiency was discussed by changing the proportion. Non-random two fluid (NRTL) model was used to correlate the experimental data. The molecular dynamics (MD) simulation method was used to investigate the micro mechanism of the extraction process. The results show van der Waals force plays a leading role in the interaction between solvents and tert-butyl alcohol (TBA) and week force with water. Compared with experimental and simulation results, the interaction between DESs and TBA would also be affected by the change of the number of HBD carbon chains, and DESs with decanoic acid as HBD has the best separation effect, which verifies the feasibility of separating high alcohol compounds from water by DESs and then treating them by DESs.

Automated summary

This study synthesized deep eutectic solvents (DESs) using menthol as hydrogen bond acceptor (HBA) and different carbon chain carboxylic acids as hydrogen bond donors (HBD). The liquid equilibrium (LLE) experiment was conducted to determine the distribution coefficient (beta) and selectivity (S) at standard atmospheric pressure and temperature. The impact of DESs on separation efficiency was discussed by changing the proportion. The NRTL model was used to correlate the experimental data, and molecular dynamics (MD) simulation was used to investigate the extraction process.