{"id":"W4312942966","doi":"10.2139/ssrn.4247944","title":"A Reactive Molecular Dynamics Study of Thermal Pyrolysis Behavior and Mechanisms of Lignin During the Hydrothermal Process: The Function of the Water Molecules","year":2022,"lang":"en","type":"article","venue":"SSRN Electronic Journal","topic":"Thermochemical Biomass Conversion Processes","field":"Engineering","cited_by":1,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Hydrothermal circulation; Lignin; Pyrolysis; Process (computing); Function (biology); Molecular dynamics; Molecule; Chemical engineering; Thermal; Chemistry; Materials science; Organic chemistry; Computational chemistry; Thermodynamics; Computer science; Engineering","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":[0.0000904398,0.0002034596,0.0001545462,0.0001229072,0.0001917078,0.00015747,0.000364025,0.0002258664,0.001550895],"category_scores_gemma":[0.0001942,0.0001270726,0.0001960791,0.0001592001,0.0002374496,0.0004638897,0.0001384956,0.0004413255,0.00009416637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002396663,"about_ca_system_score_gemma":0.0001601833,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001671221,"about_ca_topic_score_gemma":0.001162207,"domain_scores_codex":[0.9999754,0.000002599583,6.425128e-7,0.000007313634,0.000006922409,0.000007184827],"domain_scores_gemma":[0.999933,0.00003082294,0.00000931008,0.000006853722,0.000009546845,0.00001043044],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003463106,0.0002418447,0.001876365,0.00009881585,0.00003709109,0.0001369258,0.0002260887,0.01402363,0.9718688,0.003611498,0.0002385063,0.007294154],"study_design_scores_gemma":[0.0001120809,0.0004924174,0.01345541,0.000008636089,0.00004385814,0.0001208995,0.0001644369,0.4507418,0.5319108,0.001219364,0.001681499,0.00004876727],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9957212,0.0001139138,0.003043176,0.00005481511,0.00000796919,0.00000891198,0.00005499769,0.00002254358,0.0009724845],"genre_scores_gemma":[0.997976,0.0001047758,0.001317999,0.00001106002,0.00000354677,0.000005787759,0.00006287244,0.000007807697,0.0005101117],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001671221,"threshold_uncertainty_score":0.005188227,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002098891663275616,"score_gpt":0.1730412691180196,"score_spread":0.1709423774547439,"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."}}