{"id":"W2586122830","doi":"10.1115/1.4035939","title":"Evaluations of Molecular Dynamics Methods for Thermodiffusion in Binary Mixtures","year":2017,"lang":"en","type":"article","venue":"Journal of Thermal Science and Engineering Applications","topic":"Field-Flow Fractionation Techniques","field":"Engineering","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; Toronto Metropolitan University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Molecular dynamics; Binary number; Thermodynamics; Work (physics); Materials science; Decane; Computational fluid dynamics; Krypton; Boundary value problem; Mass transfer; Heat transfer; Periodic boundary conditions; Statistical physics; Argon; Chemistry; Physics; Computational chemistry; Mathematics","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":[0.001388322,0.000700397,0.0006777382,0.0006883328,0.0004999168,0.0006717053,0.0007893096,0.0008614804,0.001075667],"category_scores_gemma":[0.004524588,0.0002559598,0.0003937118,0.0005127232,0.0004493304,0.0009646041,0.0006859335,0.0007658073,0.0002047315],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007844854,"about_ca_system_score_gemma":0.0008329322,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003935102,"about_ca_topic_score_gemma":0.002158936,"domain_scores_codex":[0.9996457,0.0001455754,0.00002543184,0.00004321715,0.0001120821,0.0000279951],"domain_scores_gemma":[0.9979311,0.001416782,0.0001503227,0.0001317554,0.0002964152,0.0000735459],"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":[0.0005496559,0.0002338632,0.004960808,0.000458999,0.0001062454,0.00008007211,0.0001379792,0.890357,0.02320701,0.01620379,0.0004568393,0.06324773],"study_design_scores_gemma":[0.00001168041,0.00003581627,0.0002407341,0.000009434391,0.000005887895,0.00001121497,0.000007398567,0.9946482,0.004227774,0.0003587326,0.0004363457,0.000006765457],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5339935,0.006707567,0.4475621,0.0006496799,0.0002852787,0.0002597819,0.0004053014,0.001392024,0.008744834],"genre_scores_gemma":[0.8307741,0.001345361,0.1658654,0.00006587826,0.00002492821,0.0002244999,0.0002391444,0.0001521086,0.00130845],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003935102,"threshold_uncertainty_score":0.007824361,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01418998247869601,"score_gpt":0.3475674990092896,"score_spread":0.3333775165305936,"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."}}