{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:FVMZZQP25JYQ7MXCNDOP3QR2UD","short_pith_number":"pith:FVMZZQP2","canonical_record":{"source":{"id":"2509.00807","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-08-31T11:45:08Z","cross_cats_sorted":[],"title_canon_sha256":"b5ecf1495bd564cafa6bc3f41e69980ba7d16736e8fbcb58b16ade70968efb17","abstract_canon_sha256":"eb5b75c5384ac57e5e7a5b5369c81b495ba95453c94b44f698789f9cd0df15d1"},"schema_version":"1.0"},"canonical_sha256":"2d599cc1faea710fb2e268dcfdc23aa0c278ad11981d2099e5484c1add4ccc77","source":{"kind":"arxiv","id":"2509.00807","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2509.00807","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"arxiv_version","alias_value":"2509.00807v1","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2509.00807","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_12","alias_value":"FVMZZQP25JYQ","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_16","alias_value":"FVMZZQP25JYQ7MXC","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_8","alias_value":"FVMZZQP2","created_at":"2026-07-05T12:02:22Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:FVMZZQP25JYQ7MXCNDOP3QR2UD","target":"record","payload":{"canonical_record":{"source":{"id":"2509.00807","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-08-31T11:45:08Z","cross_cats_sorted":[],"title_canon_sha256":"b5ecf1495bd564cafa6bc3f41e69980ba7d16736e8fbcb58b16ade70968efb17","abstract_canon_sha256":"eb5b75c5384ac57e5e7a5b5369c81b495ba95453c94b44f698789f9cd0df15d1"},"schema_version":"1.0"},"canonical_sha256":"2d599cc1faea710fb2e268dcfdc23aa0c278ad11981d2099e5484c1add4ccc77","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T12:02:22.994409Z","signature_b64":"BFaP3hG0MBaoJkwEnrowNL23nVduP6l5o5/+SXbSy9aDa9f6rlL6pk/R1qeqxE3NLziVuntUghloY3xtq0/oBw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"2d599cc1faea710fb2e268dcfdc23aa0c278ad11981d2099e5484c1add4ccc77","last_reissued_at":"2026-07-05T12:02:22.994006Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T12:02:22.994006Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2509.00807","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T12:02:22Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"/TpK782Re5bq7dyRZiJaCBu7EHKIt3G2VXxsIrzFAXYirbNKQsyTYB6jBiv4fB2PARAE1zNA2Hk9nNuaIWlkCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T15:54:36.051235Z"},"content_sha256":"ba95c0cff901a7a00c0b80523abf1845df6098d39e7511eba067033c927d260a","schema_version":"1.0","event_id":"sha256:ba95c0cff901a7a00c0b80523abf1845df6098d39e7511eba067033c927d260a"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:FVMZZQP25JYQ7MXCNDOP3QR2UD","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Adri C.T. van Duin, Bruce E. Koel, Predrag S. Krstic, Swarit Dwivedi","submitted_at":"2025-08-31T11:45:08Z","abstract_excerpt":"Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials from 100 to 1000 K using molecular dynamics, with ensemble and cooling protocols carefully controlled. Compared to reliable experimental data, ReaxFF diverges above 800 K, underestimating density by ~10% at 1000 K and overestimating diffusivity, yielding anomalously low-density liquid behavior. Radial distribution functions and coordination profiles further re"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2509.00807","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2509.00807/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":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T12:02:22Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"wA4J3d2SrRG7qtDjHuk0zzEu5c1av4fAdEtvs9s3Y8FPeeP3Mxrp2ObsM6IejCScIq4l/HsJz7HxBejelSsfBg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-03T15:54:36.051747Z"},"content_sha256":"4eb71fc309f4231dc05d7111034c9b5d53988072ecd3ba49cbd05c67d8f07de9","schema_version":"1.0","event_id":"sha256:4eb71fc309f4231dc05d7111034c9b5d53988072ecd3ba49cbd05c67d8f07de9"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/bundle.json","state_url":"https://pith.science/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-08-03T15:54:36Z","links":{"resolver":"https://pith.science/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD","bundle":"https://pith.science/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/bundle.json","state":"https://pith.science/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/state.json","well_known_bundle":"https://pith.science/.well-known/pith/FVMZZQP25JYQ7MXCNDOP3QR2UD/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:FVMZZQP25JYQ7MXCNDOP3QR2UD","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"eb5b75c5384ac57e5e7a5b5369c81b495ba95453c94b44f698789f9cd0df15d1","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-08-31T11:45:08Z","title_canon_sha256":"b5ecf1495bd564cafa6bc3f41e69980ba7d16736e8fbcb58b16ade70968efb17"},"schema_version":"1.0","source":{"id":"2509.00807","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2509.00807","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"arxiv_version","alias_value":"2509.00807v1","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2509.00807","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_12","alias_value":"FVMZZQP25JYQ","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_16","alias_value":"FVMZZQP25JYQ7MXC","created_at":"2026-07-05T12:02:22Z"},{"alias_kind":"pith_short_8","alias_value":"FVMZZQP2","created_at":"2026-07-05T12:02:22Z"}],"graph_snapshots":[{"event_id":"sha256:4eb71fc309f4231dc05d7111034c9b5d53988072ecd3ba49cbd05c67d8f07de9","target":"graph","created_at":"2026-07-05T12:02:22Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2509.00807/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials from 100 to 1000 K using molecular dynamics, with ensemble and cooling protocols carefully controlled. Compared to reliable experimental data, ReaxFF diverges above 800 K, underestimating density by ~10% at 1000 K and overestimating diffusivity, yielding anomalously low-density liquid behavior. Radial distribution functions and coordination profiles further re","authors_text":"Adri C.T. van Duin, Bruce E. Koel, Predrag S. Krstic, Swarit Dwivedi","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-08-31T11:45:08Z","title":"Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2509.00807","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:ba95c0cff901a7a00c0b80523abf1845df6098d39e7511eba067033c927d260a","target":"record","created_at":"2026-07-05T12:02:22Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"eb5b75c5384ac57e5e7a5b5369c81b495ba95453c94b44f698789f9cd0df15d1","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-08-31T11:45:08Z","title_canon_sha256":"b5ecf1495bd564cafa6bc3f41e69980ba7d16736e8fbcb58b16ade70968efb17"},"schema_version":"1.0","source":{"id":"2509.00807","kind":"arxiv","version":1}},"canonical_sha256":"2d599cc1faea710fb2e268dcfdc23aa0c278ad11981d2099e5484c1add4ccc77","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"2d599cc1faea710fb2e268dcfdc23aa0c278ad11981d2099e5484c1add4ccc77","first_computed_at":"2026-07-05T12:02:22.994006Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T12:02:22.994006Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"BFaP3hG0MBaoJkwEnrowNL23nVduP6l5o5/+SXbSy9aDa9f6rlL6pk/R1qeqxE3NLziVuntUghloY3xtq0/oBw==","signature_status":"signed_v1","signed_at":"2026-07-05T12:02:22.994409Z","signed_message":"canonical_sha256_bytes"},"source_id":"2509.00807","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:ba95c0cff901a7a00c0b80523abf1845df6098d39e7511eba067033c927d260a","sha256:4eb71fc309f4231dc05d7111034c9b5d53988072ecd3ba49cbd05c67d8f07de9"],"state_sha256":"00b9a0576877f4cc351f9f2bbea238d211d69b0f13e3e48d33159d95bc14b146"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"FIgL98GWvqjlZVs+p9UWlH1r/o8TOZfi3VP5veiL/pKp7HLlYkmNJz7tm2xpE2/zUIx9vRM2URBd/+JKSImlBw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-03T15:54:36.055345Z","bundle_sha256":"dd25e0a3d5f0a6be079a75070a7ece25df5133d7ac4d320c1ba9f7da11f65b70"}}