{"id":"W2972589566","doi":"10.1016/j.jmgm.2019.107450","title":"Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology","year":2019,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"Concordia University; University of Alberta; Natural Resources Canada","funders":"Chongqing Science and Technology Foundation; Natural Science Foundation Project of Chongqing, Chongqing Science and Technology Commission; Chongqing Science and Technology Commission","keywords":"Asphaltene; Pentane; Toluene; Molecular dynamics; Molecule; Chemistry; Materials science; Thermodynamics; Precipitation; Chemical engineering; Organic chemistry; Computational chemistry","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":[0.0003815285,0.0001568911,0.0004353379,0.0003325977,0.00002985795,0.00003061134,0.00008776888,0.0001131674,0.00000281798],"category_scores_gemma":[0.000009769806,0.0001170485,0.0001226444,0.00006907362,0.00002703644,0.00006999297,0.00004614702,0.0002839649,4.7115e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000203166,"about_ca_system_score_gemma":0.00001232678,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001824891,"about_ca_topic_score_gemma":0.000001030424,"domain_scores_codex":[0.9988701,0.00006470709,0.0004915327,0.0001909328,0.0002166095,0.0001660871],"domain_scores_gemma":[0.9994133,0.00006660884,0.0002468426,0.0001050732,0.0001121573,0.00005606287],"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":[0.00005507646,0.00003484999,0.0002006101,0.0001236625,0.00008050698,0.00001299634,0.0001259365,0.6748645,0.3233635,0.00004793808,4.093464e-9,0.00109041],"study_design_scores_gemma":[0.0006154386,0.00005901044,0.000002323663,0.0005495835,0.0001074985,0.00001279295,0.00004488902,0.9601657,0.03680382,0.001525033,8.362385e-7,0.0001131091],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5658826,0.0007512051,0.4333154,0.00001596385,0.00001793573,0.000003701029,5.825725e-7,0.000001736843,0.00001095666],"genre_scores_gemma":[0.9921672,0.0002248448,0.007536784,0.00003507343,0.00001239159,2.705439e-7,0.0000020089,0.00001710824,0.000004355576],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4262846,"threshold_uncertainty_score":0.4773098,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04587590038041588,"score_gpt":0.3017001472534527,"score_spread":0.2558242468730368,"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."}}