{"id":"W2982225779","doi":"10.1039/c9ce01084j","title":"Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions","year":2019,"lang":"en","type":"article","venue":"CrystEngComm","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Supersaturation; Nucleation; Aqueous solution; Molecular dynamics; Potassium; Homogeneous; Chloride; Chemistry; Crystal (programming language); Inorganic chemistry; Crystallography; Materials science; Chemical physics; Physical chemistry; Thermodynamics; Computational chemistry; Organic chemistry; Physics; Computer science","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":[0.0002880367,0.0001134903,0.0002856571,0.000129639,0.00005097483,0.00001632844,0.0001481667,0.00008716642,0.0001486354],"category_scores_gemma":[0.0001768174,0.0001143211,0.00006683423,0.0003095004,0.0000899337,0.0001186117,0.00007727779,0.00006562663,0.00001504552],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001692828,"about_ca_system_score_gemma":0.00006231637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001608016,"about_ca_topic_score_gemma":0.0002810376,"domain_scores_codex":[0.9988205,0.00009912247,0.0004632788,0.0002085766,0.0002199276,0.0001886197],"domain_scores_gemma":[0.9991027,0.0001219214,0.0001665514,0.0003246129,0.0002531234,0.00003112826],"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":[0.00007161604,0.0001289402,0.003040879,0.0001380153,0.0000112025,0.000002613534,0.001424651,0.5193238,0.473618,0.001971338,0.000005302561,0.0002636547],"study_design_scores_gemma":[0.0008991656,0.0001348814,0.008547935,0.0000976009,0.00003155724,0.000004073705,0.00198867,0.9549001,0.0325325,0.0004333874,0.0001901627,0.0002399483],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9932488,0.0001424094,0.004990414,0.0001512657,0.0002190762,0.0003446128,0.00004985538,0.00004058571,0.0008129606],"genre_scores_gemma":[0.9996058,0.000009319837,0.0001872269,0.00002334088,0.000008604668,0.000005582124,0.00004422039,0.00001389212,0.0001019589],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4410855,"threshold_uncertainty_score":0.4661881,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.013185018711406,"score_gpt":0.2398224436582776,"score_spread":0.2266374249468716,"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."}}