{
  "annotation_id": "1b171562-2306-48da-b2e4-a6629a9a7d16",
  "date_created": "2026-03-02T18:00:39.596000Z",
  "date_modified": "2026-03-02T18:00:39.596000Z",
  "file_hash": "cf1efd51c452e140f12f521746c2bd9252c533a789a93c7642d9dfd1b578bb4b",
  "private": false,
  "record": {
    "abstract": "Solutions of {\\it trans}$-$polyisoprene in cyclohexane are investigated in\natomistic detail at different compositions at two different temperatures. We\ninvestigate the influence of polymer concentration on the dynamics of the\nsolvent molecules and the structure of the solvation shell. The double bonds\nalong the polymer backbone are preferentially approached by the solvent\nmolecules. The mobility of cyclohexane molecules decreases with increasing\npolymer concentration at ambient conditions. The reorientation of molecules\nbecomes more anisotropic with concentration as the polymer hinders the\nreorientation of the molecular plane. At elevated temperatures the influence of\nthe polymer is weaker and the reorientation of the solvent is more isotropic.\nAdditionally, a fast and efficient way to set up atomistic simulations is shown\nin detail in which the initial simulations increase in length and in the\nsimulation time-step. The excess energy from initial overlaps is removed by\nresetting the velocities at regular intervals.",
    "arxiv_id": "physics/0203022",
    "authors": [
      "Roland Faller"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "doi": "10.1039/B111437A",
    "journal_ref": "PCCP 4(11) 2269-2272 (2002)",
    "title": "Structure and mobility of cyclohexane as a solvent for   Trans-Polyisoprene",
    "url": "https://arxiv.org/abs/physics/0203022"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "ead43786-5d43-49c0-85a6-07fbe0a1ce51",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}