{"id":"W1967872606","doi":"10.1021/jp050504p","title":"Pair Correlation Functions and the Self-Diffusion Coefficient of Lennard-Jones Liquid in the Modified Free Volume Theory of Diffusion","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Diffusion; Monte Carlo method; Statistical physics; Lennard-Jones potential; Radial distribution function; Self-diffusion; Correlation function (quantum field theory); Supercritical fluid; Thermodynamics; Function (biology); Volume (thermodynamics); Hard spheres; Molecular dynamics; Physics; Chemistry; Computational chemistry; Mathematics; Quantum mechanics; Statistics","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":[0.0006102461,0.0001041899,0.0002057911,0.0000185142,0.00005078658,0.000006644901,0.0002923869,0.00004574995,0.000008915202],"category_scores_gemma":[0.0000576772,0.00005082013,0.0001063497,0.0001318254,0.0001556898,0.00006626037,0.00005324372,0.0002996983,6.243775e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002896316,"about_ca_system_score_gemma":0.00001543331,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000306712,"about_ca_topic_score_gemma":0.000001006687,"domain_scores_codex":[0.9991949,0.0001129916,0.0003015967,0.00004862121,0.0002410131,0.000100929],"domain_scores_gemma":[0.999043,0.0004647329,0.0001719966,0.0002423241,0.00005156592,0.00002633496],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0008472931,0.0004368407,0.00002950498,0.00007643954,0.00006811709,8.587039e-7,0.005061432,0.1889601,0.8024542,0.001040466,0.0001039008,0.0009209084],"study_design_scores_gemma":[0.001643935,0.00009686604,0.0008260858,0.00007606983,0.0001340208,0.00002764791,0.0007919214,0.9652687,0.02913434,0.001847179,0.00007622292,0.00007703596],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9954623,0.0002548734,0.002938848,0.0003053867,0.00005066647,0.00008644027,0.000007816602,0.00001388235,0.0008797988],"genre_scores_gemma":[0.9996594,0.0000579268,0.000008316151,0.000009679196,0.0001990213,0.000001620508,0.000001721304,0.00001065108,0.00005161982],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7763086,"threshold_uncertainty_score":0.2072385,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005141535106980261,"score_gpt":0.19027427614549,"score_spread":0.1851327410385097,"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."}}