{"id":"W7124212851","doi":"10.1016/j.tramat.2026.100163","title":"BJ-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics","year":2025,"lang":"en","type":"article","venue":"Transactions of Materials Research","topic":"Advancements in Solid Oxide Fuel Cells","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Key Research and Development Program of China; Natural Science Foundation of Jiangsu Province; National Natural Science Foundation of China; Canadian Anesthesiologists' Society","keywords":"Ionic conductivity; Diffusion; Molecular dynamics; Mean squared displacement; Ionic bonding; Jackknife resampling; Reliability (semiconductor); Work (physics)","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009933558,0.0007890294,0.0008939842,0.0008783914,0.0007977008,0.0008325783,0.0021098,0.00146593,0.0032656],"category_scores_gemma":[0.003410887,0.000569626,0.0007265647,0.0008347582,0.0004310953,0.001162177,0.001197346,0.002019556,0.001210771],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007238021,"about_ca_system_score_gemma":0.002304538,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004524976,"about_ca_topic_score_gemma":0.006755281,"domain_scores_codex":[0.9996351,0.00009585528,0.00002251804,0.0000410969,0.0001756225,0.00002981228],"domain_scores_gemma":[0.9991012,0.0004226623,0.00006322892,0.00009518416,0.0002223897,0.00009535379],"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":[0.0004395976,0.0003064692,0.002977436,0.0008896921,0.0002831071,0.0004085964,0.0003660127,0.6764582,0.03992635,0.06837314,0.01658216,0.1929892],"study_design_scores_gemma":[0.00002196118,0.0000111854,0.00007472953,0.000007440877,0.00000507595,0.0000145674,0.000004937227,0.9939089,0.001508862,0.001810837,0.002619231,0.00001225409],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01675404,0.0005497089,0.9750611,0.0002622618,0.0001834002,0.000102661,0.0005161132,0.002812875,0.003757874],"genre_scores_gemma":[0.1710329,0.0005789723,0.8208435,0.0003125124,0.0000789261,0.0007731871,0.001066748,0.001852015,0.00346114],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004524976,"threshold_uncertainty_score":0.01092446,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03390226667217895,"score_gpt":0.4087175378504467,"score_spread":0.3748152711782677,"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."}}