{"id":"W2297156303","doi":"10.1039/c5cp06856h","title":"Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems","year":2016,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Electrostatics and Colloid Interactions","field":"Chemistry","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"China Postdoctoral Science Foundation; National Natural Science Foundation of China","keywords":"Molecular dynamics; Polyelectrolyte; Field (mathematics); Statistical physics; Chemical physics; Particle (ecology); Dynamics (music); Particle dynamics; Electrostatics; Materials science; Nanotechnology; Physics; Computational chemistry; Chemistry; Polymer; Quantum mechanics; Mathematics","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":[0.000406875,0.0004222092,0.0006256955,0.0004966974,0.0005596693,0.0005707353,0.001060049,0.001189558,0.001942702],"category_scores_gemma":[0.0006477535,0.0002977651,0.000538884,0.0004569782,0.0006730895,0.0005322501,0.0007580041,0.0007509406,0.000230519],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007583202,"about_ca_system_score_gemma":0.0008833409,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005623147,"about_ca_topic_score_gemma":0.003311977,"domain_scores_codex":[0.9998648,0.00004325174,0.000005683834,0.00001756571,0.00004812956,0.00002045534],"domain_scores_gemma":[0.9996886,0.0001645186,0.00002051408,0.00002683035,0.00005248405,0.00004709835],"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":[0.00008274362,0.0001154446,0.0009642086,0.00004491456,0.00004804478,0.00009198248,0.00005424969,0.9745288,0.006880256,0.01198123,0.0002544714,0.004953676],"study_design_scores_gemma":[0.00001280426,0.000008483282,0.00006611612,9.222036e-7,0.000001519758,0.000003807573,0.000001707809,0.9986923,0.0004435748,0.0005530869,0.0002131946,0.000002382998],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4744414,0.0005966142,0.5118546,0.0004527019,0.000133859,0.0002082699,0.0003504295,0.0008137945,0.01114833],"genre_scores_gemma":[0.8367354,0.0002402873,0.1581967,0.0001215811,0.00003958172,0.0005701038,0.0003604285,0.00009913419,0.003636899],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005623147,"threshold_uncertainty_score":0.01118088,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006609376400567251,"score_gpt":0.2538002215459031,"score_spread":0.2471908451453358,"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."}}