{"paper":{"title":"Revisiting Imidazolium Based Ionic Liquids: Effect of the Conformation Bias of the [NTf$_{2}$] Anion Studied By Molecular Dynamics Simulations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.soft","authors_text":"Benjamin Golub, Dietmar Paschek, Jan Neumann, Lisa-Marie Odebrecht, Ralf Ludwig","submitted_at":"2017-11-10T11:42:51Z","abstract_excerpt":"We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\\!=\\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a reparametrization of the dihedral potentials as well as charges of the [NTf$_2$] anion leads to an improvment of the force field model introduced by K\\\"oddermann {\\em et al.} [ChemPhysChem, \\textbf{8}, 2464 (2007)] (KPL-force field). A crucial advantage of the new parameter set is that the minimum energy conformations of the anion ({\\em trans} and {\\em gauche})"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1711.03779","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"}