{"id":"W4411616127","doi":"10.26434/chemrxiv-2025-mwz0x-v2","title":"Ion Association and Hydrogen Bonding in Potassium Dihydrogen Phosphate Solutions: Insights from Molecular Dynamics Simulations","year":2025,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Chemical and Physical Properties in Aqueous Solutions","field":"Chemical Engineering","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada","keywords":"Hydrogen bond; Potassium; Phosphate; Molecular dynamics; Ion; Association (psychology); Hydrogen; Chemistry; Dynamics (music); Inorganic chemistry; Materials science; Molecule; Computational chemistry; Biochemistry; Organic chemistry; Physics; Psychology","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":[0.0003453933,0.0005955555,0.0007381552,0.0006236216,0.0007141645,0.0007290741,0.0007868973,0.001101672,0.001106259],"category_scores_gemma":[0.001093385,0.0003711223,0.0006278094,0.0004810003,0.0006700455,0.001107331,0.0006134599,0.000701016,0.0001198924],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009765285,"about_ca_system_score_gemma":0.001307703,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01351328,"about_ca_topic_score_gemma":0.008158714,"domain_scores_codex":[0.9998987,0.00002128123,0.000006747696,0.00001595037,0.00002963238,0.00002760902],"domain_scores_gemma":[0.9995781,0.000221769,0.00004970005,0.00002324528,0.00006031777,0.0000669059],"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":[0.0001071892,0.0001784817,0.005324815,0.00008140789,0.00005802665,0.0001786631,0.0001569217,0.9798993,0.006503603,0.004408793,0.0003887677,0.002713991],"study_design_scores_gemma":[0.00001788083,0.00001767929,0.000449509,0.000004894873,0.000005746695,0.000005864237,0.00002392553,0.9981872,0.0004978013,0.0005838479,0.000199482,0.000006169433],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9869429,0.0002940644,0.008673867,0.0003903698,0.00002515203,0.00004125961,0.0003054767,0.0000788563,0.003248065],"genre_scores_gemma":[0.9898971,0.0005554061,0.007918979,0.0001352673,0.00001647762,0.0001148829,0.0005633814,0.00006100102,0.0007375491],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01351328,"threshold_uncertainty_score":0.02686924,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01193911667348115,"score_gpt":0.2253033740265849,"score_spread":0.2133642573531037,"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."}}