{"id":"W4250752036","doi":"10.26434/chemrxiv.11474589","title":"A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation","year":2019,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Azeotrope; Thermodynamics; Monte Carlo method; Relative volatility; Benzene; Gibbs free energy; Canonical ensemble; Mole fraction; Chemistry; Phase diagram; Volatility (finance); Interaction energy; Materials science; Molecule; Phase (matter); Organic chemistry; Mathematics; Physics; Distillation","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001067973,0.0003958449,0.0004400362,0.0001528584,0.00002702008,0.00005660375,0.0002740861,0.0005554158,0.000006242269],"category_scores_gemma":[0.00003223084,0.0004420206,0.0002096628,0.0001120966,0.00001141391,0.0002746201,0.0001541456,0.0004228679,0.00001275275],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002476973,"about_ca_system_score_gemma":0.00003483173,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002641027,"about_ca_topic_score_gemma":0.000009469793,"domain_scores_codex":[0.9986753,0.0000285777,0.0003730725,0.0003655741,0.000188526,0.0003689303],"domain_scores_gemma":[0.9991308,0.00006965797,0.0001184132,0.000552884,0.00008048921,0.00004769207],"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":[0.00002857502,0.0000209836,0.000003454443,0.0006441004,0.00005531554,0.000009837717,0.000456434,0.7204285,0.2771654,0.0009860409,0.00002885032,0.000172435],"study_design_scores_gemma":[0.0005534386,0.00002248357,0.000009880168,0.0001774013,0.00003787047,0.000001860583,0.00001469606,0.7111491,0.2714627,0.01616306,0.00007629878,0.0003311847],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.775681,0.0005783323,0.2208343,0.00004144412,0.0007137863,0.00095397,0.00002207973,0.0002446097,0.0009304619],"genre_scores_gemma":[0.9974127,0.0001278758,0.001734416,0.00006269204,0.0001019937,0.0002034506,0.0001919081,0.0001299892,0.00003495092],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2217317,"threshold_uncertainty_score":0.9998032,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01881683976907975,"score_gpt":0.2540036055481651,"score_spread":0.2351867657790854,"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."}}