{"id":"W2076932939","doi":"10.1039/c0cp02581j","title":"Molecular dynamics simulations of the structure and transport properties of tetra-butylphosphonium amino acid ionic liquids","year":2011,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Ionic liquids properties and applications","field":"Chemical Engineering","cited_by":62,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Ionic liquid; Molecular dynamics; Chemistry; Diffusion; Ionic bonding; Ion; Mean squared displacement; Chemical physics; Dihedral angle; Computational chemistry; Physical chemistry; Crystallography; Thermodynamics; Molecule; Hydrogen bond; Organic chemistry; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00001968803,0.0002630184,0.0003615531,0.000005713802,0.00005254572,0.000004985619,0.0004052047,0.0001428271,0.00002349413],"category_scores_gemma":[0.00003380872,0.0001916079,0.0002097189,0.0002480522,0.0004519998,0.00008068741,0.0001335139,0.0003811093,6.955681e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000076481,"about_ca_system_score_gemma":0.00007255581,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003088009,"about_ca_topic_score_gemma":3.03962e-7,"domain_scores_codex":[0.9987835,0.000007097213,0.000361753,0.0003087117,0.0002747,0.0002642223],"domain_scores_gemma":[0.9990764,0.00002562006,0.0001396903,0.0005274979,0.0001356058,0.00009523455],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000337619,0.000250909,0.00005638534,0.0003679824,0.00005819634,2.143355e-7,0.0005645125,0.0009926081,0.9945365,0.002988982,0.000002057032,0.0001479524],"study_design_scores_gemma":[0.0002512051,0.00001430247,0.00002574203,0.00008061407,0.00009562122,0.000001576582,0.00004298342,0.05018881,0.9467859,0.002290561,0.000006962211,0.0002156719],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980904,0.00008889248,0.0008558822,0.00005457449,0.00001762851,0.0001604832,0.0001434144,0.00004719449,0.0005414645],"genre_scores_gemma":[0.9995623,0.00000297881,0.000173155,0.00001960011,0.00009805038,0.00001334733,0.00003866094,0.00004079676,0.00005114049],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0491962,"threshold_uncertainty_score":0.7813542,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01018811998471454,"score_gpt":0.1928050566379333,"score_spread":0.1826169366532187,"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."}}