{"id":"W4328053249","doi":"10.1016/j.molliq.2023.121674","title":"Molecular dynamics predictions of transport properties for carbon dioxide hydrates under pre-nucleation conditions using TIP4P/Ice water and EPM2, TraPPE, and Zhang carbon dioxide potentials","year":2023,"lang":"en","type":"article","venue":"Journal of Molecular Liquids","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":21,"is_retracted":false,"has_abstract":false,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Carbon dioxide; Viscosity; Nucleation; Rheology; Molecular dynamics; Water model; Thermodynamics; Chemistry; Thermal diffusivity; Clathrate hydrate; Materials science; Hydrate; Physics; Computational chemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000439664,0.0001758381,0.0003027103,0.0001579613,0.0001061567,0.00001780544,0.0001031482,0.0001318267,0.00001183034],"category_scores_gemma":[0.00001892638,0.0001322311,0.0001172121,0.0002113354,0.0002024193,0.0001628514,0.00004893748,0.0001595835,3.368137e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009797256,"about_ca_system_score_gemma":0.00002873368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001630484,"about_ca_topic_score_gemma":0.00001444958,"domain_scores_codex":[0.9985757,0.0000932253,0.0005392362,0.0002087506,0.0003192699,0.0002638181],"domain_scores_gemma":[0.9994576,0.00002459631,0.0002068273,0.0001325366,0.00005283428,0.0001255816],"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":[0.00008073407,0.0000417001,0.0007248243,0.00005362696,0.0001371094,0.00002380358,0.0006993254,0.1319125,0.8662318,0.00004980388,0.000001378929,0.00004335991],"study_design_scores_gemma":[0.001177456,0.0006762418,0.005323312,0.0002409073,0.00072954,0.0001542025,0.0006780385,0.1364124,0.8522902,0.001957887,0.00004278389,0.0003170315],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9928089,0.0004614715,0.005715058,0.0003563032,0.0001062719,0.0003488459,0.00001989466,0.00001856578,0.0001647394],"genre_scores_gemma":[0.9991401,0.000177054,0.0004717707,0.00003862237,0.00002341184,0.00001046452,0.00002325757,0.00003722879,0.00007807903],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01394158,"threshold_uncertainty_score":0.5392227,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126870924803719,"score_gpt":0.2254489987311034,"score_spread":0.2141802894830662,"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."}}