{"id":"W4402401587","doi":"10.1021/acs.energyfuels.4c03162","title":"Water-Lubricated CO<sub>2</sub> and CH<sub>4</sub> Transport in Crystalline Silica Mesopores: A Molecular Dynamics Study","year":2024,"lang":"en","type":"article","venue":"Energy & Fuels","topic":"CO2 Sequestration and Geologic Interactions","field":"Environmental Science","cited_by":5,"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; China Scholarship Council","keywords":"Molecular dynamics; Mesoporous material; Chemistry; Mesoporous silica; Chemical engineering; Materials science; Crystallography; Organic chemistry; Computational chemistry; Catalysis","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002382108,0.0002449187,0.0002239028,0.0001201459,0.0001024219,0.0000625886,0.0001631275,0.000112022,0.0003576268],"category_scores_gemma":[0.00001182909,0.0002032205,0.0000789085,0.0003471558,0.0001513651,0.0002267832,0.00006998322,0.0002349957,0.0001011728],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002265994,"about_ca_system_score_gemma":0.0000291173,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005228092,"about_ca_topic_score_gemma":0.006959978,"domain_scores_codex":[0.9982644,0.0001020794,0.0004011722,0.0005809243,0.0002892763,0.0003621049],"domain_scores_gemma":[0.9995103,0.00004412311,0.00003852653,0.0002634551,0.00001276217,0.0001308515],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000320007,0.0003752722,0.003032664,0.00001184688,0.00004290088,0.0006067333,0.001135679,0.0025866,0.9841202,0.0007208567,0.0001131481,0.007222023],"study_design_scores_gemma":[0.0007284956,0.0005097901,0.02712667,0.00004805065,0.0000800954,0.00009890548,0.0006562287,0.008699386,0.9505311,0.002740429,0.008147222,0.000633616],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9931663,0.00009680324,0.00166044,0.0007617357,0.00009735184,0.0002265742,0.00001908269,0.0001471897,0.003824478],"genre_scores_gemma":[0.9989595,0.0001279247,0.00003141461,0.000271941,0.00002729628,0.00008465991,0.0001688073,0.000025736,0.0003027145],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03358917,"threshold_uncertainty_score":0.8287092,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00691786205662537,"score_gpt":0.2284286309836877,"score_spread":0.2215107689270624,"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."}}