Pith Number

pith:XFMUFHDD

pith:2026:XFMUFHDDGWT7WYMSWPUSLIR4U5

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Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering

Andrew R. McCluskey, G{\o}ran Nilsen, Harry Richardson, Jeff Armstrong, Kit McColl

Integrating molecular dynamics simulations with Bayesian discrimination of quasi-elastic neutron scattering data resolves anisotropic rotational motion in liquid benzene.

arxiv:2603.06080 v4 · 2026-03-06 · physics.chem-ph

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\usepackage{pith}
\pithnumber{XFMUFHDDGWT7WYMSWPUSLIR4U5}

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4 Citations open

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The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest claim

By integrating molecular dynamics simulations, physically derived Q-dependent scattering models, Bayesian model discrimination, and polarisation analysis, we demonstrate that QENS can, for the first time, resolve anisotropic rotational motion in liquid benzene... The extracted spinning and tumbling diffusion coefficients suggest substantially stronger anisotropy than previously recognised.

C2weakest assumption

That the molecular dynamics simulations produce scattering functions that are sufficiently accurate and complete to serve as the basis for Bayesian discrimination between physically distinct rotational mechanisms.

C3one line summary

Integrating MD simulations, physically derived scattering models, Bayesian model selection and polarisation analysis allows QENS to resolve anisotropic rotational diffusion in liquid benzene with stronger anisotropy than prior models indicated.

Receipt and verification

First computed	2026-06-08T01:04:00.189171Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

b959429c6335a7fb6192b3e925a23ca7510204a08fdb8fe7dfcb3f40b239d58e

Aliases

arxiv: 2603.06080 · arxiv_version: 2603.06080v4 · doi: 10.48550/arxiv.2603.06080 · pith_short_12: XFMUFHDDGWT7 · pith_short_16: XFMUFHDDGWT7WYMS · pith_short_8: XFMUFHDD

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/XFMUFHDDGWT7WYMSWPUSLIR4U5 \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: b959429c6335a7fb6192b3e925a23ca7510204a08fdb8fe7dfcb3f40b239d58e

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "9e2c1c897813edbecefb71d1ea38c7b803798018f6933c1b1904610d86ca5648",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-03-06T09:32:57Z",
    "title_canon_sha256": "7d9855494bacbdbce5f2c5dc191426144c82e896430a7bab13d1ab9935d68bed"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2603.06080",
    "kind": "arxiv",
    "version": 4
  }
}