{"id":"W3082191173","doi":"10.1080/08927022.2020.1809658","title":"A ReaxFF molecular dynamics study on the mechanism and the typical pyrolysis gases in the pyrolysis process of Longkou oil shale kerogen","year":2020,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Hydrocarbon exploration and reservoir analysis","field":"Engineering","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Science Foundation of Beijing Municipality; National Natural Science Foundation of China","keywords":"ReaxFF; Kerogen; Oil shale; Pyrolysis; Shale oil extraction; Oil shale gas; Shale oil; Shell in situ conversion process; Chemistry; Petroleum engineering; Chemical engineering; Molecular dynamics; Organic chemistry; Geology; Source rock; Computational chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004032272,0.0001673301,0.0002493143,0.00008435623,0.00007814111,0.00006079795,0.0002803297,0.00006447134,0.00001115677],"category_scores_gemma":[0.0002005052,0.00009147452,0.0001294089,0.0008200166,0.0000574026,0.00005665123,0.00003686601,0.0001973763,0.000004169667],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000268161,"about_ca_system_score_gemma":0.00001320581,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001974276,"about_ca_topic_score_gemma":0.0000441459,"domain_scores_codex":[0.998541,0.000328623,0.0003193034,0.0002136374,0.0004577718,0.0001396706],"domain_scores_gemma":[0.9992906,0.0001876616,0.00006634018,0.0003583978,0.0000570109,0.00003998511],"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":[0.00008466435,0.00006756528,0.0002859932,0.00002256326,0.0001873282,0.00001962588,0.005709059,0.989176,0.001979679,0.002118836,0.000001290448,0.0003474326],"study_design_scores_gemma":[0.0006977838,0.00005869138,0.0002668712,0.00000973427,0.0001988058,5.405785e-7,0.002764613,0.9914982,0.003338833,0.001058435,0.00000437453,0.000103092],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9619108,0.0001525066,0.0348532,0.002467248,0.00001108681,0.0003315552,0.000003971686,0.00004317004,0.000226472],"genre_scores_gemma":[0.9993613,0.00001420208,0.00001678876,0.0004733344,0.00001428304,0.00007487286,0.00001589591,0.00002548242,0.000003866332],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03745048,"threshold_uncertainty_score":0.3730223,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01276210578958454,"score_gpt":0.2409456030189673,"score_spread":0.2281834972293828,"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."}}