{"id":"W2902054251","doi":"10.1021/acs.jpcc.8b09712","title":"Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations","year":2018,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Canada First Research Excellence Fund; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Adsorption; Heptane; Toluene; van der Waals force; Asphaltene; Molecular dynamics; Monomer; Stacking; Chemistry; Solvation; Hydrogen bond; Chemical engineering; Chemical physics; Solvent; Physical chemistry; Molecule; Organic chemistry; Polymer; Computational 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002264331,0.0005997072,0.0007474597,0.0004323942,0.0007274457,0.0007033733,0.0007883353,0.001220642,0.001788532],"category_scores_gemma":[0.0006558695,0.0003991421,0.0006883125,0.0004330169,0.0005611345,0.0009430907,0.0004378402,0.0006869533,0.0001570121],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001300336,"about_ca_system_score_gemma":0.001782853,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02537364,"about_ca_topic_score_gemma":0.01271372,"domain_scores_codex":[0.9999037,0.00001671717,0.00000437577,0.00001532852,0.00002253926,0.00003732449],"domain_scores_gemma":[0.9997885,0.0001109713,0.00002336935,0.00001492751,0.0000335339,0.00002876835],"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":[0.00009873755,0.0001278112,0.002922371,0.00008524251,0.0000564477,0.000145895,0.00009214979,0.9790978,0.01237823,0.003321231,0.0001735226,0.001500442],"study_design_scores_gemma":[0.00002781139,0.00003278714,0.0006482064,0.000005022071,0.00001051918,0.000006870906,0.00002774532,0.9973977,0.00121164,0.0003985198,0.0002257063,0.000007527914],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9868385,0.0001767276,0.00762654,0.0001936945,0.00002044399,0.00005588466,0.0003669054,0.0000564628,0.004664807],"genre_scores_gemma":[0.9923959,0.0003265224,0.005515879,0.00006610434,0.00001078869,0.0001431383,0.0004480043,0.00003387997,0.001059838],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02537364,"threshold_uncertainty_score":0.05045187,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05069097237359785,"score_gpt":0.3100779154121884,"score_spread":0.2593869430385906,"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."}}