{"id":"W1987497753","doi":"10.1021/jp0507492","title":"Molecular Simulations of Aqueous Electrolyte Solubility:  1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Chemical and Physical Properties in Aqueous Solutions","field":"Chemical Engineering","cited_by":73,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ontario Tech University","funders":"","keywords":"Molecular dynamics; Solubility; Electrolyte; Aqueous solution; Phase (matter); Chemistry; Materials science; Thermodynamics; Chemical physics; Computational chemistry; Physical chemistry; Physics; Organic chemistry; Electrode","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004000968,0.0002231827,0.0003539009,0.00001128254,0.0002208751,0.00002046698,0.0007162803,0.00008552467,0.00002119385],"category_scores_gemma":[0.0005218692,0.0001141272,0.0005162438,0.0002151738,0.000261855,0.00007685312,0.0001115222,0.0007163056,0.000002074614],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002206083,"about_ca_system_score_gemma":0.00008944506,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000147994,"about_ca_topic_score_gemma":0.000001563965,"domain_scores_codex":[0.9984881,0.00008233145,0.000520323,0.0001483904,0.000403226,0.0003576228],"domain_scores_gemma":[0.9969798,0.001818488,0.0003122431,0.0005132665,0.0002786985,0.00009752974],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001488976,0.0003419375,1.388404e-7,0.00004786776,0.0001570823,7.549133e-7,0.0001999359,0.2057641,0.7865517,0.0006622749,0.00006786291,0.00605747],"study_design_scores_gemma":[0.0004008377,0.0000536957,1.906529e-7,0.00001817935,0.0002454408,0.00002220529,0.00002754056,0.4939186,0.5005698,0.004497208,0.000170658,0.00007566658],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4061,0.0005992643,0.5893646,0.003314685,0.0000288852,0.0002292781,0.00003040099,0.00002364136,0.0003091955],"genre_scores_gemma":[0.9981907,0.00001072719,0.000974224,0.0001327756,0.0005215734,0.00001193414,0.000008608736,0.0000316769,0.0001177647],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5920907,"threshold_uncertainty_score":0.4653973,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01191939417028615,"score_gpt":0.2894865601659075,"score_spread":0.2775671659956214,"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."}}