{"id":"W4409210176","doi":"10.1021/acs.energyfuels.5c00420","title":"Phase Equilibria of CO<sub>2</sub> and <i>n</i>-Alkanes in Bulk and Confined Space Using Parallelized Wang–Landau Transition-Matrix Monte Carlo Simulations","year":2025,"lang":"en","type":"article","venue":"Energy & Fuels","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada","keywords":"Monte Carlo method; Statistical physics; Space (punctuation); Phase transition; Physics; Matrix (chemical analysis); Materials science; Condensed matter physics; Mathematics; Computer science; Statistics","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":[0.0002830148,0.0004740032,0.0004161936,0.0003606074,0.0004467859,0.0003833908,0.0006541284,0.0005249497,0.001662593],"category_scores_gemma":[0.0006293122,0.0002734129,0.0003839442,0.0004408416,0.0004594981,0.0005890218,0.0004320473,0.000465255,0.0001305692],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008201591,"about_ca_system_score_gemma":0.0009008444,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008851579,"about_ca_topic_score_gemma":0.008281461,"domain_scores_codex":[0.9999084,0.00002092918,0.000005192749,0.00001640782,0.00003109881,0.00001784018],"domain_scores_gemma":[0.9997447,0.0001265454,0.00002923842,0.00002415287,0.00005063783,0.00002474975],"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":[0.0001028966,0.00008956024,0.001571313,0.00007858538,0.00002965383,0.0001033971,0.0000778101,0.9667994,0.0184397,0.007913386,0.0003654124,0.004428855],"study_design_scores_gemma":[0.000008461153,0.00001064798,0.0001252827,0.000001374643,0.000001934751,0.000002724746,0.000005464004,0.9972724,0.002081379,0.000358245,0.0001286761,0.000003354914],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.889506,0.0002219069,0.09826529,0.0001543875,0.00003472952,0.0001222292,0.0007418981,0.0007595301,0.01019401],"genre_scores_gemma":[0.9680204,0.00009574762,0.03033858,0.00003029567,0.000008643839,0.0001527549,0.0003238514,0.0001060628,0.0009236592],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008851579,"threshold_uncertainty_score":0.01760012,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008214843841160124,"score_gpt":0.2537442029710084,"score_spread":0.2455293591298483,"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."}}