{"paper":{"title":"Gas Adsorption on Graphtriyne Membrane: Impact of the Induction Interaction Term on the Computational Cost","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Andrea Lombardi, Em\\'ilia Valen\\c{c}a Ferreira de Arag\\~ao, Noelia Faginas-Lago, Yusuf Bramastya Apriliyanto","submitted_at":"2021-07-19T14:18:38Z","abstract_excerpt":"Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-empirical potential used in the previous works by adding the induction term (iind) to define the full interaction. The evaluation of the computational cost was done comparing ILJ vs ILJ-iind and analyzing the adsorption of 1 gas (CO2) and a small mixture of gases containing CO2, N2 and H2O. The computational time of the different calculations is compared and possible improvements of the potential models are discussed."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2107.08904","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/2107.08904/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"}