{
  "abstract": "The local pressure tensor of an inhomogeneous fluid is not unique. Two tangential profiles are in common use in planar simulations: the Irving-Kirkwood (IK) profile, which requires a dedicated pass over every pair of atoms for every slab, and the per-atom virial (PAV) profile, which molecular-dynamics codes produce at negligible cost and coincides with the Harasima contour. The two differ by the derivative of a pair quantity, P_T^IK - P_T^PAV = dQ/dz. We show that, for Lennard-Jones free-standing films, Q(z) can be predicted from the density profile and the bulk radial distribution function of the coexisting liquid: under the closure rho2(r1,r2) ~ rho(z1) rho(z2) g(r12), with a pair-local interpolation of g between its liquid and dilute limits, Q is a double integral of rho(z) against a kernel built from u'(r) g(r). The estimator P_T^IK,est = P_T^PAV + dQ/dz is tested against IK profiles measured on the same trajectories for 20 films (thicknesses 7-25 sigma, three cutoff radii, two temperatures): the root-mean-square residual is 0.001-0.002 epsilon/sigma^3, against 0.010-0.021 for the uncorrected profile, and Q, the amount that the contour choice transfers between the two interfaces of a film with non-equivalent surfaces, is recovered to within 0.6% of the surface tension. Applied to the normal component, the same closure removes 83-92% of the spurious structure of the per-atom zz profile, a test that needs no IK run. Its mixture form is validated on three two-component films with an adsorbate unequally distributed between their faces, where it resolves the tension of each face; a clean face recovers the tension of the pure film.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.41906",
  "author_total": 1,
  "authors": [
    {
      "name": "Jose L. Rivera"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5es9nts7sbjs4.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.41906",
  "fulltext_url": null,
  "id": "5es9nts7sbjs4",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.41906",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2610.41906",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-30",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/5es9nts7sbjs4.ris",
  "sources": [
    {
      "first_seen": "2026-11-02T12:21:15Z",
      "native_id": "2610.41906",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.41906"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Estimating Irving-Kirkwood pressure profiles from per-atom virial and density profiles: a closure for the contour-dependent term in planar liquid films",
  "title_text": "Estimating Irving-Kirkwood pressure profiles from per-atom virial and density profiles: a closure for the contour-dependent term in planar liquid films",
  "type": "preprint",
  "updated_at": "2026-11-06T18:21:30Z",
  "url": "https://research.draconitic.com/paper/5es9nts7sbjs4",
  "venue": "arXiv",
  "versions": []
}