{"id":"W4391535553","doi":"10.21203/rs.3.rs-3897675/v1","title":"Density Functional Theory Investigation of the Contributions of π−π Stacking and Hydrogen Bonding with Water to the Supramolecular Aggregation Interactions of Model Asphaltene Heterocyclic Compounds","year":2024,"lang":"en","type":"preprint","venue":"Research Square","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Devon Energy (Canada); Natural Resources Canada","funders":"Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Government of Canada","keywords":"Stacking; Supramolecular chemistry; Hydrogen bond; Asphaltene; Density functional theory; Chemistry; Computational chemistry; Materials science; Organic chemistry; Molecule","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001280301,0.001033397,0.001538627,0.000981242,0.001000008,0.0007540175,0.001293289,0.001341708,0.00311982],"category_scores_gemma":[0.0007760549,0.0004216357,0.00115457,0.0008722292,0.0006071068,0.000525525,0.0007584738,0.001087075,0.0003415846],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009002275,"about_ca_system_score_gemma":0.001088234,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008450988,"about_ca_topic_score_gemma":0.008968927,"domain_scores_codex":[0.9996991,0.0001381574,0.000007955876,0.00001372122,0.00007438951,0.00006668092],"domain_scores_gemma":[0.9993178,0.0003951015,0.00003115629,0.00005972298,0.0001334125,0.0000628358],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006588605,0.0005912936,0.003342952,0.0008191257,0.0003068311,0.0008536116,0.0001631161,0.9260228,0.009390969,0.03668892,0.004499764,0.0166618],"study_design_scores_gemma":[0.00003934621,0.00005026644,0.0005290743,0.0000163323,0.00001594412,0.00001480658,0.00003189199,0.9970199,0.0006045385,0.001410511,0.0002576369,0.000009665156],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9296395,0.002161474,0.04247417,0.0009927948,0.0001534298,0.0001350436,0.0009879067,0.0004762899,0.0229794],"genre_scores_gemma":[0.9830369,0.0008399875,0.01165989,0.0002619617,0.00005196721,0.0003217642,0.001160676,0.0001029184,0.002564015],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008450988,"threshold_uncertainty_score":0.01680356,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03943431435982201,"score_gpt":0.3317898721735547,"score_spread":0.2923555578137327,"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."}}