{
  "abstract": "Estimating position-dependent diffusivity with the residence-time approach (RTA) requires choosing an interval width that resolves spatial variation while probing time scales compatible with a local diffusion model. We develop a selection criterion that combines bulk diffusivity convergence with local model agreement measured by the Kullback-Leibler divergence between observed and predicted first-exit-time distributions, and assess global model agreement through independent propagator analysis against unbiased molecular dynamics. Applications to water in a fluid phospholipid bilayer and three permeants in a model skin lipid barrier show that local agreement alone does not ensure global fidelity: in the skin barrier, narrow intervals minimize exit-time mismatch but predict excessive spreading, whereas requiring bulk convergence selects wider intervals with better longer-time predictions. In propagator tests, RTA profiles at the selected interval widths outperform velocity-autocorrelation-based profiles and generally improve agreement relative to position-autocorrelation-based profiles in the skin barrier, while phospholipid-bilayer rankings depend on lag time and discrepancy metric; both autocorrelation methods use harmonically restrained simulations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.29703",
  "author_total": 3,
  "authors": [
    {
      "name": "Michael von Domaros"
    },
    {
      "name": "Rinto Thomas"
    },
    {
      "name": "Praveen Ranganath Prabhakar"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7q4mh29skrv4r.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.29703",
  "fulltext_url": null,
  "id": "7q4mh29skrv4r",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.29703",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.soft"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "1607|Diffusion Coefficients in Liquids"
    ]
  ],
  "openalex": "W7223251363",
  "pdf_url": "https://arxiv.org/pdf/2610.29703",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7q4mh29skrv4r.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:19Z",
      "native_id": "2610.29703",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.29703"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.soft",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Choosing Spatial Resolution in the Residence-Time Approach to Local Diffusivity",
  "title_text": "Choosing Spatial Resolution in the Residence-Time Approach to Local Diffusivity",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:19Z",
  "url": "https://research.draconitic.com/paper/7q4mh29skrv4r",
  "venue": "arXiv",
  "versions": []
}