{"id":"W4412740864","doi":"10.1021/acs.langmuir.5c02040","title":"Understanding the Modification Process of Montmorillonite by Cetyltrimethylammonium via Molecular Dynamics Simulation: Insights into Structure Evolution and Thermodynamic Mechanism","year":2025,"lang":"en","type":"article","venue":"Langmuir","topic":"Clay minerals and soil interactions","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hyperion Technologies (Canada)","funders":"National Key Research and Development Program of China; National Natural Science Foundation of China","keywords":"Mechanism (biology); Molecular dynamics; Montmorillonite; Process (computing); Chemistry; Chemical physics; Thermodynamics; Materials science; Computational chemistry; Computer science; Physics; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009872995,0.0002995604,0.0001958343,0.0001796674,0.0002504674,0.0002842224,0.000393111,0.0005304127,0.001227444],"category_scores_gemma":[0.0002561385,0.0001563922,0.0002923144,0.0001440365,0.0002179871,0.0005407935,0.0001845602,0.0004075278,0.0001148085],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006941705,"about_ca_system_score_gemma":0.0006957518,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01224133,"about_ca_topic_score_gemma":0.01212981,"domain_scores_codex":[0.9999751,0.000002879981,0.000001356616,0.000005365867,0.000006687235,0.000008629744],"domain_scores_gemma":[0.9999433,0.0000209636,0.00001031735,0.00000536141,0.000009785848,0.00001027339],"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":[0.0001744668,0.0002625468,0.009643038,0.0002202934,0.00008536485,0.0002267636,0.0002038354,0.7442675,0.2207526,0.01353657,0.0005231418,0.01010389],"study_design_scores_gemma":[0.00001306775,0.00002504265,0.001076615,0.000003041952,0.000006554375,0.000009582955,0.00001777665,0.9901906,0.007528182,0.0007518062,0.0003713793,0.000006352754],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9829798,0.0002602711,0.01275351,0.0002520273,0.00001908223,0.00002229441,0.0002432512,0.0001049698,0.003364818],"genre_scores_gemma":[0.9939929,0.0002619974,0.004810088,0.0000240103,0.000004558337,0.00002827443,0.0002017477,0.00002176099,0.0006548475],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01224133,"threshold_uncertainty_score":0.02434015,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01509653395724071,"score_gpt":0.2790922485086954,"score_spread":0.2639957145514547,"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."}}