{"paper":{"title":"Classification of interfacial water governed by water-polymer interactions in hydrated polymers: A molecular dynamics simulation study of ethylene-based and acrylate polymers","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"Molecular dynamics simulations classify seven polymers into three hydration types based on water-polymer interactions.","cross_cats":[],"primary_cat":"cond-mat.soft","authors_text":"Atsuki Hashimoto, Kang Kim, Kokoro Shikata, Nobuyuki Matubayasi","submitted_at":"2026-03-26T09:04:53Z","abstract_excerpt":"We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: PVA, PHEA, PHEMA, PBA, PMEMA, PEG, and PMEA. The analysis integrates four perspectives: the water-content dependence of the glass transition temperature $T_g$, polymer chain fluctuations characterized by dihedral angle distributions, hydrogen-bond lifetimes $\\tau_{\\mathrm{HB}}$ between water and polymer functional groups, and the localization and exchange dynamics of confined water quantified by the distinct part of van Hove correlation function. Hydroxyl-containing po"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"These results clarify three hydration types: highly hydrated (PVA, PHEA, and PHEMA), hydrophobic (PMEMA and PBA), and flexibly hydrated (PEG and PMEA), and provide a molecular-level framework for interpreting interfacial water governed by water-polymer interactions.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The classification and dynamical distinctions rest on the assumption that the chosen molecular dynamics force fields and simulation protocols accurately reproduce the real hydrogen-bond lifetimes, chain fluctuations, and water localization in these polymers.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"MD simulations classify hydrated polymers into highly hydrated, hydrophobic, and flexibly hydrated types using Tg dependence, chain fluctuations, HB lifetimes, and van Hove functions.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Molecular dynamics simulations classify seven polymers into three hydration types based on water-polymer interactions.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"bae7e2b37b7f25537cf3644041bfc3164c1ed7f3839bb97f44a7f8fe5917d628"},"source":{"id":"2603.25198","kind":"arxiv","version":2},"verdict":{"id":"25651e80-3e0c-47ee-9340-5906958ff219","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-15T01:03:25.304295Z","strongest_claim":"These results clarify three hydration types: highly hydrated (PVA, PHEA, and PHEMA), hydrophobic (PMEMA and PBA), and flexibly hydrated (PEG and PMEA), and provide a molecular-level framework for interpreting interfacial water governed by water-polymer interactions.","one_line_summary":"MD simulations classify hydrated polymers into highly hydrated, hydrophobic, and flexibly hydrated types using Tg dependence, chain fluctuations, HB lifetimes, and van Hove functions.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The classification and dynamical distinctions rest on the assumption that the chosen molecular dynamics force fields and simulation protocols accurately reproduce the real hydrogen-bond lifetimes, chain fluctuations, and water localization in these polymers.","pith_extraction_headline":"Molecular dynamics simulations classify seven polymers into three hydration types based on water-polymer interactions."},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2603.25198/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":2,"snapshot_sha256":"5c4bbf0aa3994faf1f352485a33a3f2b0fac925fcfc3d3f241956307f7fcd55d"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}