{"id":"W4402070705","doi":"10.1016/j.cej.2024.155321","title":"Two-way coupling dynamics of CH4 adsorption and coal matrix deformation: Insights from hybrid GCMC/MD simulations","year":2024,"lang":"en","type":"article","venue":"Chemical Engineering Journal","topic":"Coal Properties and Utilization","field":"Engineering","cited_by":32,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Xi'an University of Science and Technology; China Scholarship Council; Compute Canada","keywords":"Adsorption; Coupling (piping); Coal; Molecular dynamics; Chemical physics; Matrix (chemical analysis); Dynamics (music); Materials science; Deformation (meteorology); Thermodynamics; Physical chemistry; Chemical engineering; Chemistry; Computational chemistry; Physics; Composite material; Engineering; Organic chemistry","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":[0.0003241768,0.0006449205,0.0006347423,0.0005566748,0.0006989801,0.00062175,0.0009787733,0.001259502,0.001956713],"category_scores_gemma":[0.0007413512,0.0003636972,0.0008304212,0.0004883247,0.0008568321,0.000680412,0.0005607276,0.0007880552,0.0001264308],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001159114,"about_ca_system_score_gemma":0.001333237,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02552608,"about_ca_topic_score_gemma":0.01729477,"domain_scores_codex":[0.9998817,0.00002191118,0.00000596569,0.00001520684,0.00003767111,0.00003747561],"domain_scores_gemma":[0.9996537,0.0001815422,0.00002880314,0.00002995288,0.00004899519,0.00005698951],"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":[0.0001207876,0.0001281726,0.003355623,0.00008935203,0.0000727303,0.0002227199,0.00008432905,0.9784899,0.009784305,0.005046262,0.0004642395,0.002141495],"study_design_scores_gemma":[0.000009870338,0.00001184905,0.0004910125,0.000002423037,0.000004743886,0.0000049393,0.000009661674,0.9984484,0.0005134395,0.0003850154,0.0001131263,0.000005525058],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9733656,0.0002721322,0.01816831,0.000379884,0.00004136929,0.0000699825,0.0006896181,0.0002007775,0.006812264],"genre_scores_gemma":[0.9914442,0.0002105703,0.006830536,0.00008425052,0.00001333212,0.0001228787,0.0004367474,0.00005274923,0.0008048284],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02552608,"threshold_uncertainty_score":0.05075502,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006462379964312617,"score_gpt":0.2022501249909295,"score_spread":0.1957877450266168,"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."}}