{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004270377,0.0001268668,0.000141662,0.0001041981,0.00003101379,0.00009849292,0.00006348157,0.00005671447,0.00002805054],"category_scores_gemma":[0.00002541717,0.00011776,0.00004997647,0.0001048575,0.0000153701,0.0002899057,0.00002510964,0.0002916388,0.000002510403],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001288156,"about_ca_system_score_gemma":0.00001181408,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003437698,"about_ca_topic_score_gemma":7.959549e-7,"domain_scores_codex":[0.9993303,0.000002386379,0.0003125138,0.00008814879,0.0001387604,0.0001279009],"domain_scores_gemma":[0.9997165,0.00006063716,0.00002459012,0.00007218025,0.00004073463,0.00008534369],"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":[0.000004158797,0.000004312648,0.0000187506,0.0001181524,0.00003444581,0.000003181533,0.0001049819,0.8703454,0.1281737,0.0003824945,0.00004529501,0.0007652337],"study_design_scores_gemma":[0.0001830862,0.000008085544,0.00003863297,0.0002251984,0.00002935011,0.00005178906,0.00002407687,0.9660789,0.03266253,0.0002476898,0.0003221712,0.0001285037],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6986664,0.003791766,0.296863,0.00001888558,0.0004076998,0.00004257832,0.00002126359,0.000155138,0.000033283],"genre_scores_gemma":[0.9976153,0.0002339042,0.001689042,0.000002406828,0.0002983876,0.000001460268,0.0001227003,0.0000314874,0.000005248355],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.298949,"threshold_uncertainty_score":0.4802112,"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."}}