{"id":"W2322413905","doi":"10.1021/jp512358s","title":"Molecular Dynamics Simulation of NaCl Dissolution","year":2015,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":54,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Dissolution; Crystal (programming language); Ion; Molecular dynamics; Chemical physics; Sink (geography); Materials science; Rate equation; Crystallography; Chemistry; Kinetics; Physical chemistry; Computational chemistry; Physics; Organic chemistry; Classical mechanics","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":[0.0003779522,0.0005980047,0.00122314,0.000482942,0.001188603,0.0008442276,0.001381744,0.00171789,0.003848308],"category_scores_gemma":[0.001827044,0.0005222492,0.0007923152,0.0007400206,0.0008094485,0.0008269323,0.0005913309,0.001389238,0.0003187493],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00189316,"about_ca_system_score_gemma":0.002132841,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02938092,"about_ca_topic_score_gemma":0.01436433,"domain_scores_codex":[0.9998022,0.00003998172,0.000008399812,0.00003099825,0.00005245489,0.00006607512],"domain_scores_gemma":[0.9992586,0.0003543723,0.00004994822,0.00004219746,0.0001675565,0.0001272743],"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":[0.0002092418,0.0001663093,0.003226093,0.00008817145,0.00008030193,0.0002125545,0.0001361445,0.9805649,0.004099896,0.007875036,0.0009325737,0.002408729],"study_design_scores_gemma":[0.00005275891,0.0000339482,0.0004358827,0.000004868722,0.000007826396,0.000009219443,0.00002123717,0.9977562,0.0006195802,0.0005564415,0.00049399,0.000008102857],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.962111,0.0003343518,0.01846563,0.0007937403,0.00009326058,0.0001787519,0.001868358,0.0003065839,0.01584844],"genre_scores_gemma":[0.9749584,0.0002634032,0.01930327,0.0002164517,0.00002856665,0.00046441,0.001782251,0.0001233837,0.002859951],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02938092,"threshold_uncertainty_score":0.05841982,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126834546794418,"score_gpt":0.2793162841639013,"score_spread":0.2680479386959571,"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."}}