{"id":"W2443847915","doi":"10.1021/acs.jpcc.6b03850","title":"Probing the Adsorption of Polycyclic Aromatic Compounds onto Water Droplets Using Molecular Dynamics Simulations","year":2016,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Canadian Centre for Clean Coal/Carbon and Mineral Processing Technologies; Natural Sciences and Engineering Research Council of Canada","keywords":"Adsorption; Heptane; Molecular dynamics; Chemical physics; Toluene; Chemistry; Molecule; RADIUS; Hydrodynamic radius; Curvature; Chemical engineering; Physical chemistry; Computational chemistry; Organic chemistry; Aqueous solution; Micelle","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":[0.0002024018,0.0005933526,0.0006530801,0.0004429996,0.0006890341,0.0004969803,0.0007418473,0.0008004542,0.001612334],"category_scores_gemma":[0.000765032,0.0003863325,0.0006000284,0.0004732849,0.0005132679,0.0006505325,0.0004388778,0.0007880665,0.0001036781],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001060038,"about_ca_system_score_gemma":0.001093757,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01256068,"about_ca_topic_score_gemma":0.00766372,"domain_scores_codex":[0.9998596,0.0000184138,0.000007437998,0.00002154359,0.00003808766,0.00005493217],"domain_scores_gemma":[0.9997352,0.0001305494,0.00002767488,0.00001955296,0.00004324976,0.00004382222],"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":[0.0003715081,0.0004821975,0.006462955,0.0001818305,0.0001660221,0.0004168202,0.0002546262,0.8866296,0.09422161,0.005764823,0.000370023,0.004677998],"study_design_scores_gemma":[0.00004616101,0.00009787497,0.001078297,0.00000574211,0.00001437796,0.00001138029,0.00003618799,0.9891931,0.008931868,0.000334225,0.00023725,0.00001346926],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9932035,0.0001125896,0.003683711,0.0001036446,0.00001754951,0.00004849621,0.0002322549,0.00006039522,0.002537882],"genre_scores_gemma":[0.9941806,0.0001698788,0.004727978,0.00004410109,0.000006451164,0.0001121058,0.000287105,0.00002167134,0.0004501508],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01256068,"threshold_uncertainty_score":0.02497512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009568639036056167,"score_gpt":0.2554482839116065,"score_spread":0.2458796448755503,"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."}}