{
  "abstract": "Deep eutectic solvents (DESs) have emerged as promising candidates for CO 2 capture because of their highly tunable structures and CO 2 absorption capacities. However, their behavior under practical operating conditions remains poorly understood. In particular, the effect of water on DES structure and their CO 2 absorption capacity remains unclear. In this work, we use free energy perturbation (FEP) and molecular simulations to determine the CO 2 absorption capacities and transport properties of hydrated hydrophilic and hydrophobic DESs. Our results show that increasing water concentration decreases viscosity but also makes CO 2 solvation less favorable in both DESs, revealing a trade-off between transport properties and CO 2 absorption capacity. This trade-off is more favorable for the hydrophobic DES, which shows a substantial reduction in viscosity while maintaining a negative CO 2 solvation free energy. In contrast, the solvation free energy of the hydrophilic DES increases more substantially, becoming positive at 15 wt% H 2 O. Structural analysis reveals that these differences arise from distinct hydration and CO 2 solvation mechanisms in the two DESs. In the hydrophilic DES, CO 2 preferentially localizes around the Br – anion under dry conditions. Upon hydration, water blocks the anionic site, and the preferred CO 2 solvation site shifts to the cation.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical Engineering",
    "Indian Institute of Technology Kanpur"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Deepak Kumar Panda"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Soumik Das"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Salman A. Khan"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b11wrv591jrtt.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008638/v1",
  "fulltext_url": null,
  "id": "b11wrv591jrtt",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008638/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1503|Ionic liquids properties and applications"
    ]
  ],
  "openalex": "W7212162980",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-10",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/b11wrv591jrtt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008638",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008638/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1503|Ionic liquids properties and applications",
      "subfield": "catalysis"
    }
  ],
  "title": "Molecular Origins of Site-Specific CO2 Absorption in Hydrated Deep Eutectic Solvents",
  "title_text": "Molecular Origins of Site-Specific CO2 Absorption in Hydrated Deep Eutectic Solvents",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/b11wrv591jrtt",
  "venue": "ChemRxiv",
  "versions": []
}