{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2009:B67DC2ZZFYDZVQKNRNRJ43UUJ3","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":"0c3d11839e1788ed54478d0782720d918561536a40fbb55b93f8edb9066f6ff6","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2009-06-22T19:27:42Z","title_canon_sha256":"5f8a8dbe51806c89cd213f9656d9b80cb2a6f48016c5e6cb1b8fa36dcad2457b"},"schema_version":"1.0","source":{"id":"0906.4077","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"0906.4077","created_at":"2026-05-18T04:40:34Z"},{"alias_kind":"arxiv_version","alias_value":"0906.4077v2","created_at":"2026-05-18T04:40:34Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.0906.4077","created_at":"2026-05-18T04:40:34Z"},{"alias_kind":"pith_short_12","alias_value":"B67DC2ZZFYDZ","created_at":"2026-05-18T12:25:58Z"},{"alias_kind":"pith_short_16","alias_value":"B67DC2ZZFYDZVQKN","created_at":"2026-05-18T12:25:58Z"},{"alias_kind":"pith_short_8","alias_value":"B67DC2ZZ","created_at":"2026-05-18T12:25:58Z"}],"graph_snapshots":[{"event_id":"sha256:9967e0c0266d7c16078a4622135e06bf9c0120615a6024c3a89705fd2ecd6e46","target":"graph","created_at":"2026-05-18T04:40:34Z","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"},"paper":{"abstract_excerpt":"We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or \"lambda-path\" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential (phi) contributions, we obtain absolute AIMD hydration free energies (Delta G(hyd)) within a few kcal/mol, or better than 4%, of Tissandier 's [J. Phys. Chem. A 102, 7787 (1998)] experimental values augmented with the SPC/E wa","authors_text":"Anatole O. von Lilienfeld, Kevin Leung, Susan B. Rempe","cross_cats":["cond-mat.soft","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2009-06-22T19:27:42Z","title":"Ab initio molecular dynamics calculations of ion hydration free energies"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0906.4077","kind":"arxiv","version":2},"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:ed3221809a57084e73bc20fecb8b06ce036a64953d4fd3c8cd206e40755e50f5","target":"record","created_at":"2026-05-18T04:40:34Z","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":"0c3d11839e1788ed54478d0782720d918561536a40fbb55b93f8edb9066f6ff6","cross_cats_sorted":["cond-mat.soft","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.stat-mech","submitted_at":"2009-06-22T19:27:42Z","title_canon_sha256":"5f8a8dbe51806c89cd213f9656d9b80cb2a6f48016c5e6cb1b8fa36dcad2457b"},"schema_version":"1.0","source":{"id":"0906.4077","kind":"arxiv","version":2}},"canonical_sha256":"0fbe316b392e079ac14d8b629e6e944ed4e4e8d4520f5790bd1a5cc57a497fe4","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"0fbe316b392e079ac14d8b629e6e944ed4e4e8d4520f5790bd1a5cc57a497fe4","first_computed_at":"2026-05-18T04:40:34.126182Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T04:40:34.126182Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"4jku78V2vQPvQEW4wUCRnAIjX3OytXG4W0Va3fjpyD5oIZnD3OOfX3Rfp9R71id1fhsVfn8b8LJ0GC0gkHsKAw==","signature_status":"signed_v1","signed_at":"2026-05-18T04:40:34.126675Z","signed_message":"canonical_sha256_bytes"},"source_id":"0906.4077","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:ed3221809a57084e73bc20fecb8b06ce036a64953d4fd3c8cd206e40755e50f5","sha256:9967e0c0266d7c16078a4622135e06bf9c0120615a6024c3a89705fd2ecd6e46"],"state_sha256":"05ff292f677faaa7643d56ac9074d659a0e8929e3d713677a05b4ae510e1bea6"}