{"id":"W4399906535","doi":"10.3390/molecules29122947","title":"Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures","year":2024,"lang":"en","type":"article","venue":"Molecules","topic":"Subcritical and Supercritical Water Processes","field":"Engineering","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Nuclear Safety Commission; Alliance de recherche numérique du Canada; Compute Canada; Université de Sherbrooke","keywords":"Supercritical fluid; Molecular dynamics; Chemical physics; Intermolecular force; Chemistry; Molecule; Coolant; Materials science; Computational chemistry; Thermodynamics; Physics; Organic 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":[0.0002122305,0.0004777971,0.0005805159,0.0004354008,0.0006231575,0.0004479843,0.001020889,0.001002507,0.001933179],"category_scores_gemma":[0.0006105254,0.0002313425,0.0006241433,0.0007172526,0.0006763889,0.0007473162,0.0004618831,0.0008597104,0.0001281712],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009411254,"about_ca_system_score_gemma":0.001073863,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0195425,"about_ca_topic_score_gemma":0.01511011,"domain_scores_codex":[0.9999164,0.00001352014,0.000003063615,0.00001437275,0.00002168418,0.00003085437],"domain_scores_gemma":[0.9996561,0.0001811234,0.00004029968,0.00002805876,0.00004855074,0.00004591333],"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":[0.0001860603,0.000285978,0.005564199,0.0001781396,0.00009009585,0.0002935308,0.0002372632,0.9668365,0.01525174,0.005818363,0.00110138,0.004156732],"study_design_scores_gemma":[0.00003532483,0.00006138381,0.0007856633,0.000007169745,0.00001224051,0.00001415073,0.000041408,0.9956406,0.002226237,0.0005377717,0.0006287656,0.000009366775],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9876129,0.000291413,0.006443109,0.0002783789,0.00002939649,0.00004619027,0.0004566579,0.00008943277,0.004752539],"genre_scores_gemma":[0.9937103,0.0002702513,0.004633741,0.00005626393,0.00001481838,0.00007439429,0.000559511,0.00003673934,0.0006439309],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0195425,"threshold_uncertainty_score":0.03885752,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01600070320147,"score_gpt":0.277790069523767,"score_spread":0.261789366322297,"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."}}