{"id":"W2948278631","doi":"10.1080/15567036.2019.1624879","title":"Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation","year":2019,"lang":"en","type":"article","venue":"Energy Sources Part A Recovery Utilization and Environmental Effects","topic":"Hydrocarbon exploration and reservoir analysis","field":"Engineering","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Natural Science Foundation of China","keywords":"ReaxFF; Kerogen; Pyrolysis; Molecular dynamics; Oil shale; Chemical engineering; Chemistry; Molecule; Materials science; Organic chemistry; Petroleum engineering; Hydrogen bond; Computational chemistry; Geology; Source rock","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001403623,0.000476821,0.00046897,0.0004244719,0.0007111646,0.0004257555,0.0009055129,0.0008657595,0.00527411],"category_scores_gemma":[0.0002252382,0.0003185913,0.0006014775,0.0004086989,0.0003797852,0.0006346681,0.0002780026,0.0003722705,0.0003173133],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008533509,"about_ca_system_score_gemma":0.001269533,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01667025,"about_ca_topic_score_gemma":0.007100163,"domain_scores_codex":[0.9999262,0.00001165231,0.000003118956,0.00001390665,0.0000244182,0.00002072095],"domain_scores_gemma":[0.999927,0.00002112391,0.0000110939,0.000006740709,0.00002140082,0.00001257033],"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":[0.00007550031,0.00005614181,0.001711178,0.00009139809,0.00002626565,0.0002737753,0.00007762405,0.9699863,0.01617628,0.009146048,0.0003968418,0.001982681],"study_design_scores_gemma":[0.00001527507,0.00002127322,0.0004635414,0.000003586783,0.000006048505,0.00002101506,0.00001932725,0.997242,0.001069764,0.0006460784,0.0004844971,0.000007741189],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8772748,0.0006698864,0.09379409,0.0005576836,0.00006886733,0.0001575038,0.001662554,0.00038683,0.02542772],"genre_scores_gemma":[0.979513,0.0005385974,0.01382883,0.00005905334,0.00001414361,0.000313211,0.0009453762,0.00007299503,0.004714847],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01667025,"threshold_uncertainty_score":0.03314644,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005025479536391033,"score_gpt":0.1842641861724418,"score_spread":0.1792387066360507,"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."}}