{"id":"W2323877817","doi":"10.1021/jp507393u","title":"Molecule–Surface Recognition between Heterocyclic Aromatic Compounds and Kaolinite in Toluene Investigated by Molecular Theory of Solvation and Thermodynamic and Kinetic Experiments","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa; National Institute for Nanotechnology; University of Alberta","funders":"Alberta Innovates; University of Alberta; Imperial Oil Limited; Canada Foundation for Innovation; Compute Canada; Western Canada Research Grid; University of Ottawa","keywords":"Solvation; Kaolinite; Adsorption; Chemistry; Toluene; Langmuir adsorption model; Monolayer; Hydrogen bond; Molecule; Implicit solvation; Langmuir; Physical chemistry; Computational chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002221284,0.0001341193,0.0003088041,0.00001898338,0.00003676377,0.00002317479,0.0001041807,0.00005843119,0.000003190821],"category_scores_gemma":[0.00006722008,0.0001012416,0.00003817803,0.00008015273,0.000200305,0.00006584966,0.00003492931,0.000209583,1.59589e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001746391,"about_ca_system_score_gemma":0.000008139549,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007463145,"about_ca_topic_score_gemma":1.074832e-7,"domain_scores_codex":[0.9992205,0.00007745082,0.0003095552,0.0001118593,0.0001701465,0.0001105009],"domain_scores_gemma":[0.9992449,0.0001916861,0.0003461177,0.0001053993,0.00003484365,0.00007709905],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00003401977,0.00005264232,0.0004559534,0.0001619565,0.00006204694,6.80925e-7,0.0003403653,0.0000421044,0.9971961,0.000001051677,0.000001170892,0.001651905],"study_design_scores_gemma":[0.000735508,0.00003886831,0.0004006273,0.0003015047,0.0001737376,0.00001441822,0.000149289,0.009368655,0.9846969,0.004007974,0.000001857445,0.0001106785],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998842,0.0004687311,0.0001543026,0.00005718233,0.000001521325,0.000007328598,0.000005063749,0.00000556369,0.0004582787],"genre_scores_gemma":[0.9998078,0.00003565142,0.00005685801,0.0000210434,0.00003145848,7.50221e-7,0.00001281908,0.00001202263,0.0000215742],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01249922,"threshold_uncertainty_score":0.4128512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0107735762224686,"score_gpt":0.2379496057938869,"score_spread":0.2271760295714183,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}