{"id":"W2923791853","doi":"10.1063/1.5078739","title":"Interfacial properties of hydrocarbon/water systems predicted by molecular dynamic simulations","year":2019,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"University of Ottawa","keywords":"Propane; Methane; Chemistry; Hydrocarbon; Surface tension; Molecular dynamics; Clathrate hydrate; Hydrostatic pressure; Thermodynamics; Monolayer; Ternary operation; Chemical physics; Organic chemistry; Hydrate; Computational 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":[0.0002820529,0.0006308799,0.0006287627,0.0008125412,0.0006009819,0.0006801796,0.0008577147,0.001112498,0.001771706],"category_scores_gemma":[0.001286139,0.0004635584,0.000729341,0.000589993,0.0006402276,0.0009025563,0.0004409294,0.0008185262,0.0002751004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001258624,"about_ca_system_score_gemma":0.001053873,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0170073,"about_ca_topic_score_gemma":0.00628245,"domain_scores_codex":[0.9998305,0.00002733869,0.00000750005,0.00002561715,0.00005348624,0.00005550297],"domain_scores_gemma":[0.9996762,0.0001422128,0.00003674128,0.00002574702,0.00007797537,0.00004113561],"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":[0.00009351193,0.00007373758,0.002244722,0.00005072944,0.00003464587,0.000098048,0.00006226518,0.9838822,0.00899296,0.002954288,0.0001790963,0.001333867],"study_design_scores_gemma":[0.00001076633,0.000008989924,0.0003011379,0.0000024824,0.00000264816,0.00000254323,0.000007223345,0.9985606,0.000710364,0.0003069632,0.00008288184,0.000003385533],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9686992,0.0002718673,0.02166825,0.0001828731,0.00002528632,0.00008173514,0.0006297848,0.0002117387,0.008229474],"genre_scores_gemma":[0.9908661,0.0002116496,0.00686435,0.00005963574,0.0000106653,0.0001750223,0.0006421923,0.00007104398,0.001099364],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0170073,"threshold_uncertainty_score":0.03381658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005017885454537132,"score_gpt":0.1874392475257844,"score_spread":0.1824213620712473,"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."}}