{"id":"W2908445702","doi":"10.1615/ihtc16.mpe.024664","title":"AN IMPROVED MOLECULAR DYNAMICS ALGORITHM TO STUDY THERMODIFFUSION IN BINARY HYDROCARBON MIXTURES","year":2018,"lang":"en","type":"article","venue":"International Heat Transfer Conference 16","topic":"Field-Flow Fractionation Techniques","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; Toronto Metropolitan University","funders":"","keywords":"Molecular dynamics; Thermodynamics; Pentane; Binary number; Decane; Diffusion; Chemistry; Thermophoresis; Field (mathematics); Boundary (topology); Materials science; Computational chemistry; Organic chemistry; Physics; Thermal; Mathematics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.000619753,0.0005870507,0.0006683121,0.0003954438,0.0004506338,0.0004230949,0.001092665,0.0008716837,0.001998468],"category_scores_gemma":[0.001312856,0.000343327,0.0004022363,0.0004134718,0.0003328384,0.000611636,0.0006330796,0.0008208167,0.000369637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004924895,"about_ca_system_score_gemma":0.001303907,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005274965,"about_ca_topic_score_gemma":0.004174748,"domain_scores_codex":[0.9998739,0.00004076995,0.000008348391,0.00002180349,0.00003788359,0.00001731476],"domain_scores_gemma":[0.9996415,0.0001659362,0.0000260783,0.00003560695,0.0001022407,0.00002853997],"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":[0.0001480703,0.0001054878,0.00109209,0.000087712,0.00003590871,0.00007667782,0.00006131915,0.943796,0.007834112,0.01002,0.00071707,0.03602564],"study_design_scores_gemma":[0.00001022707,0.000008936882,0.00004151775,0.000001184328,0.000001470724,0.000003279075,0.000001133229,0.9989901,0.0004382231,0.0002051865,0.0002971718,0.000001490284],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1092936,0.0004062663,0.8830379,0.0002251956,0.0001186142,0.000236767,0.0002559285,0.001420959,0.005004756],"genre_scores_gemma":[0.3236048,0.0002574966,0.6715767,0.0001043469,0.00002998971,0.000748785,0.0003747108,0.0002272441,0.003075946],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005274965,"threshold_uncertainty_score":0.01048851,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008622484641964082,"score_gpt":0.2597973033288148,"score_spread":0.2511748186868508,"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."}}