{
  "annotation_id": "db5dfbde-8ca1-4279-9cc1-595c5ca5c77c",
  "date_created": "2026-03-02T18:01:20.664000Z",
  "date_modified": "2026-03-02T18:01:20.664000Z",
  "file_hash": "d45bc4dd95f0de85b74cbd90110623485f994121d17ba7b7d594a4d5e83d4625",
  "private": false,
  "record": {
    "abstract": "Reported here are theoretical calculations on the triflic acid and water,\nestablishing molecular scale information necessary to modeling of the\nstructure, thermodynamics, and ionic transport of Nafion membranes. To\ncharacterize side chain flexibility and accessibility of the acid proton, free\nenergies for rotation of both carbon-sulfur and sulfur-oxygen (hydroxyl) bonds\nare presented. The energetic barrier to rotation of the acid proton away from\nthe sulfonic acid oxygen plane is substantially flattened, with barrier less\nthan one kcal/mol, by electrostatic solvation. The activation free energy for\nacid-water proton interchange is about 4.7 kcal/mol.",
    "arxiv_id": "physics/9706028",
    "authors": [
      "Stephen J. Paddison",
      "Lawrence R. Pratt",
      "Thomas Zawodzinski",
      "David W. Reagor"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "title": "Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory",
    "url": "https://arxiv.org/abs/physics/9706028"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "b019ed9f-fdec-4f1b-b466-432879fc83fe",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}