{"paper":{"title":"Structure and Dynamics of [PF$_6$][P$_{1,2,2,4}$] from Molecular Dynamics Simulations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Marcelo A. Carignano","submitted_at":"2013-11-24T13:48:42Z","abstract_excerpt":"Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF$_6$][P$_{1,2,2,4}$], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and light harvesting devices. In this work we present a molecular dynamics simulation study for this material covering an extended temperature range, from 175 K to 500 K. The simulations predicts a transition from the crystalline to a {\\em semi} plastic phase at 197 K, the onset of cation jump-like rotations at 280 K, a third transition at 340 K to a {\\em full} plastic phase and melting to 450 K. Overall, the simulations sh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1311.6121","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":""},"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"}