Abstract
Deep eutectic solvents (DESs), as a burgeoning eco-friendly solvent, are hailed as a promising extractant. The objective of this investigation is to delve into the patterns and efficacy of hydrogen bond donors in the extraction of ethyl acetate and ethanol using DESs. Through a comprehensive analysis encompassing qualitative and quantitative approaches, DESs are scrutinized utilizing the COSMO-SAC model and quantum chemical. Good experimental results were obtained by conducting vapor–liquid equilibrium (VLE) experiments using selected DESs. The findings vividly elucidate the diverse impacts of distinct DESs on separation efficiency. Using choline chloride and 1,3-butanediol to synthesize DES with a molar ratio of 1:5, this extractant has the best experimental effect. Ultimately, the separation mechanism is elucidated via molecular dynamics simulation. This study furnishes valuable insights into the practical implementation of novel solvents in industrial processes and offers dependable references for the advancement of separation technologies in the future.
Published Version
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