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<p>As phenol serves as a crucial raw material in chemical production, the extraction of phenol from model coal tar presents significant economic advantages and technical value. In this study, [Choline chloride: oxalic acid] ([ChCl: OA]), [Choline chloride: malonic acid] ([ChCl: MA]), and [Choline chloride: glutaric acid] ([ChCl: GA]) were prepared and used as extractants to extract phenol. The calculated values of the molar volume, molar surface Gibbs energy, and molar electrical conductivity for all DESs in this study were obtained based on the experimental data of thermodynamic properties. The extraction performance and mechanism of phenol by these DESs as extractants were further investigated. Under the optimized extraction conditions, the maximum efficiency for extracting phenol by [ChCl: OA] was achieved at 98.59%, and the phenol extraction efficiency (EE) reached 97.74% after four repeated cycles. In terms of the COSMO-RS method and molecular dynamics (MD) simulation, the extraction mechanism of phenol by these DESs were investigated.</p>

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Investigation on the thermodynamic properties of deep eutectic solvents and the separation mechanism for their efficient phenol extraction

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Chengmiao Ma,
  • Zhixu Zhang,
  • Tingyu Yue,
  • Jian Wang,
  • Yingying Zuo

摘要

As phenol serves as a crucial raw material in chemical production, the extraction of phenol from model coal tar presents significant economic advantages and technical value. In this study, [Choline chloride: oxalic acid] ([ChCl: OA]), [Choline chloride: malonic acid] ([ChCl: MA]), and [Choline chloride: glutaric acid] ([ChCl: GA]) were prepared and used as extractants to extract phenol. The calculated values of the molar volume, molar surface Gibbs energy, and molar electrical conductivity for all DESs in this study were obtained based on the experimental data of thermodynamic properties. The extraction performance and mechanism of phenol by these DESs as extractants were further investigated. Under the optimized extraction conditions, the maximum efficiency for extracting phenol by [ChCl: OA] was achieved at 98.59%, and the phenol extraction efficiency (EE) reached 97.74% after four repeated cycles. In terms of the COSMO-RS method and molecular dynamics (MD) simulation, the extraction mechanism of phenol by these DESs were investigated.