{ "date": "2026-04-17", "n_total_sigma": 186, "n_valid": 167, "n_pairs": 59, "n_cfd": 12, "n_dft": 2, "pairs": { "MeOH+DiEG": [ { "key": "verified_3_MeOH_DiEG", "sigma": 25.77, "err": null, "source": "local_surften_xvg" } ], "DiEther+Sulfolane": [ { "key": "pfas_free_1_Ether_Sulfolane", "sigma": 26.77, "err": null, "source": "local_surften_xvg" } ], "Acetonitrile+Sulfolane": [ { "key": "pfas_free_6_AcetoN_Sulfolane", "sigma": 32.93, "err": null, "source": "local_surften_xvg" }, { "key": "Acetonitrile+Sulfolane_80_20", "sigma": 28.99, "err": 0.6, "source": "pod_apr9_forgotten" } ], "Pentane+PropCarb": [ { "key": "pfas_free_4_Pentane_PropCarb", "sigma": 26.24, "err": 0.85, "source": "local_gmx_energy" } ], "PFP+GBL": [ { "key": "comp_PFP_GBL_80_20", "sigma": 25.24, "err": 0.7, "source": "local_gmx_energy" }, { "key": "comp_PFP_GBL_90_10", "sigma": 23.19, "err": 0.7, "source": "local_gmx_energy" }, { "key": "comp_PFP_GBL_70_30", "sigma": 25.85, "err": 0.39, "source": "local_gmx_energy" }, { "key": "pair9_PFP_GBL", "sigma": 30.34, "err": 1.85, "source": "local_gmx_energy" } ], "MeOH+TriEG (3:97)": [ { "key": "nonflam_MeOH3_TEG97", "sigma": 37.64, "err": null, "source": "local_surften_xvg" } ], "HFO+TFPropylamine": [ { "key": "pair5_HFO_TFPropylamine", "sigma": 20.04, "err": 0.28, "source": "local_gmx_energy" } ], "HFO+TFE-alcohol": [ { "key": "comp_HFO_TFE_alcohol_70_30", "sigma": 20.16, "err": 0.9, "source": "local_gmx_energy" }, { "key": "comp_HFO_TFE_alcohol_90_10", "sigma": 20.72, "err": 0.8, "source": "local_gmx_energy" }, { "key": "comp_HFO_TFE_alcohol_80_20", "sigma": 21.26, "err": 0.65, "source": "local_gmx_energy" }, { "key": "pair1_HFO_TFEalcohol", "sigma": 24.21, "err": 0.6, "source": "local_gmx_energy" } ], "EtOH+TriEG": [ { "key": "verified_4_EtOH_TriEG", "sigma": 30.6, "err": null, "source": "local_surften_xvg" }, { "key": "sweep_EtOH_TriEG_90_10", "sigma": 23.42, "err": null, "source": "local_surften_xvg" }, { "key": "sweep_EtOH_TriEG_70_30", "sigma": 25.56, "err": null, "source": "local_surften_xvg" }, { "key": "EtOHTriEG_80_20_25C", "sigma": 25.3, "err": 1.6, "source": "pod_extraction" }, { "key": "EtOHTriEG_80_20_273K", "sigma": 23.21, "err": 0.8, "source": "pod_extraction" }, { "key": "EtOHTriEG_80_20_323K", "sigma": 24.88, "err": 0.26, "source": "pod_extraction" }, { "key": "EtOHTriEG_80_20_353K", "sigma": 23.22, "err": 1.2, "source": "pod_extraction" }, { "key": "sweep_EtOH_TriEG_80_20", "sigma": 22.53, "err": 0.45, "source": "forgotten_extraction_apr9", "complete": true } ], "DMC+TriEG": [ { "key": "gap_1_DMC_TriEG", "sigma": 36.11, "err": 1.0, "source": "local_gmx_energy" }, { "key": "sweep_DMC_TriEG_70_30", "sigma": 32.77, "err": 0.85, "source": "local_gmx_energy" }, { "key": "sweep_DMC_TriEG_80_20", "sigma": 31.11, "err": 0.7, "source": "local_gmx_energy" }, { "key": "sweep_DMC_TriEG_90_10", "sigma": 30.28, "err": 0.49, "source": "local_gmx_energy" } ], "HFO+PFPropanol": [ { "key": "pair6_HFO_PFPropanol", "sigma": 21.44, "err": 1.25, "source": "local_gmx_energy" }, { "key": "comp_HFO_PFPropanol_80_20", "sigma": 20.7, "err": 1.2, "source": "local_gmx_energy" }, { "key": "comp_HFO_PFPropanol_70_30", "sigma": 22.13, "err": 1.45, "source": "local_gmx_energy" }, { "key": "comp_HFO_PFPropanol_90_10", "sigma": 20.03, "err": 1.2, "source": "local_gmx_energy" } ], "PropOH+TriEG": [ { "key": "gap_3_PropOH_TriEG", "sigma": 32.78, "err": null, "source": "local_surften_xvg" } ], "MeOH+EthGlycol": [ { "key": "verified_7_MeOH_EthGlycol", "sigma": 23.8, "err": null, "source": "local_surften_xvg" } ], "HFO+Cyclohexanone": [ { "key": "comp_HFO_CycHexanone_80_20", "sigma": 22.0, "err": 0.47, "source": "local_gmx_energy" }, { "key": "comp_HFO_CycHexanone_90_10", "sigma": 22.74, "err": 1.05, "source": "local_gmx_energy" }, { "key": "comp_HFO_CycHexanone_70_30", "sigma": 22.5, "err": 0.7, "source": "local_gmx_energy" }, { "key": "pair7_HFO_Cyclohexanone", "sigma": 24.29, "err": 0.8, "source": "local_gmx_energy" } ], "Acetone+Sulfolane": [ { "key": "pfas_free_3_Acetone_Sulfolane", "sigma": 31.52, "err": 1.35, "source": "local_gmx_energy" } ], "HFO+TFE-amine": [ { "key": "pair0_HFO_TFEamine", "sigma": 20.51, "err": 1.15, "source": "local_gmx_energy" } ], "Acetone+TriEG": [ { "key": "gap_5_Acetone_TriEG", "sigma": 30.72, "err": 0.85, "source": "local_gmx_energy" }, { "key": "AceTriEG_50_50", "sigma": 34.72, "err": 1.95, "source": "pod_extraction" }, { "key": "AceTriEG_70_30", "sigma": 28.19, "err": 0.7, "source": "pod_extraction" }, { "key": "AceTriEG_80_20", "sigma": 24.76, "err": 1.65, "source": "pod_extraction" }, { "key": "AceTriEG_90_10", "sigma": 21.9, "err": 1.1, "source": "pod_extraction" } ], "MeOH+TriEG": [ { "key": "verified_1_MeOH_TriEG", "sigma": 38.06, "err": null, "source": "local_surften_xvg" }, { "key": "sweep_MeOH_TriEG_70_30", "sigma": 24.44, "err": null, "source": "local_surften_xvg" }, { "key": "sweep_MeOH_TriEG_90_10", "sigma": 4.33, "err": null, "source": "local_surften_xvg" }, { "key": "sweep_MeOH_TriEG_80_20", "sigma": 19.36, "err": null, "source": "local_surften_xvg" }, { "key": "pod4_sprint/MeOH_TriEG_3_97_0C", "sigma": 45.74, "err": 2.75, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_5_95_0C", "sigma": 42.1, "err": 2.6, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_50_50_0C", "sigma": 38.68, "err": 5.0, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_3_97_50C", "sigma": 37.46, "err": 2.7, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_5_95_80C", "sigma": 33.54, "err": 0.65, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_3_97_80C", "sigma": 31.01, "err": 14.5, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_5_95_50C", "sigma": 30.73, "err": 11.0, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_50_50_50C", "sigma": 30.16, "err": 2.2, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_70_30_0C", "sigma": 8.92, "err": 0.95, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_80_20_0C", "sigma": 6.52, "err": 2.5, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_80_20_80C", "sigma": 5.75, "err": 1.9, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_50_50_80C", "sigma": 5.14, "err": 4.7, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_90_10_0C", "sigma": 3.56, "err": 0.45, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_70_30_80C", "sigma": 3.07, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_99_1_0C", "sigma": 1.32, "err": 0.43, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_90_10_50C", "sigma": 0.66, "err": 1.35, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/MeOH_TriEG_99_1_25C", "sigma": 0.43, "err": 0.16, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_99_1_80C", "sigma": -0.51, "err": 0.16, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/MeOH_TriEG_99_1_50C", "sigma": -0.55, "err": 0.39, "source": "forgotten_extraction_apr9", "complete": true } ], "HFO+Heptanone": [ { "key": "comp_HFO_Heptanone_70_30", "sigma": 21.78, "err": 0.8, "source": "local_gmx_energy" }, { "key": "comp_HFO_Heptanone_90_10", "sigma": 18.51, "err": 0.3, "source": "local_gmx_energy" }, { "key": "comp_HFO_Heptanone_80_20", "sigma": 20.85, "err": 0.42, "source": "local_gmx_energy" }, { "key": "pair8_HFO_Heptanone", "sigma": 24.48, "err": 1.05, "source": "local_gmx_energy" } ], "MeOH+Formamide": [], "EtOH+Formamide": [ { "key": "verified_5_EtOH_Formamide", "sigma": 17.04, "err": 1.05, "source": "local_gmx_energy" } ], "HFO+TFPropanol": [ { "key": "pair4_HFO_TFPropanol", "sigma": 22.69, "err": 0.7, "source": "local_gmx_energy" } ], "HFO+ButylTFA": [ { "key": "pair2_HFO_ButylTFA", "sigma": 21.19, "err": 1.15, "source": "local_gmx_energy" } ], "MeOH+PropDiol": [ { "key": "verified_6_MeOH_PropDiol", "sigma": 27.91, "err": null, "source": "local_surften_xvg", "CONFLICT": "verified_6 says 27.91, pod says 0-6. DO NOT TRUST." }, { "key": "MeOHPG_50_50", "sigma": 5.9, "err": 0.38, "source": "pod_extraction" }, { "key": "MeOHPG_70_30", "sigma": 0.68, "err": 0.33, "source": "pod_extraction" }, { "key": "MeOHPG_80_20", "sigma": 1.21, "err": 0.36, "source": "pod_extraction" }, { "key": "MeOHPG_90_10", "sigma": -0.04, "err": 0.34, "source": "pod_extraction" } ], "MeOH+TriEG (5:95)": [ { "key": "nonflam_MeOH5_TEG95", "sigma": 38.1, "err": null, "source": "local_surften_xvg" }, { "key": "MeOH+TriEG_5:95_5:95_50C", "sigma": 40.88, "err": 2.1, "source": "pod_apr11_final_batch" }, { "key": "MeOH+TriEG_5:95_5:95_80C", "sigma": 31.24, "err": 1.05, "source": "pod_apr11_final_batch" } ], "Methanol+Sulfolane": [ { "key": "pfas_free_5_Methanol_Sulfolane", "sigma": 28.2, "err": null, "source": "local_surften_xvg" } ], "Water+TriEG": [ { "key": "control_water_TEG", "sigma": 36.31, "err": null, "source": "local_surften_xvg" } ], "Ethanol+Sulfolane": [ { "key": "pfas_free_7_Ethanol_Sulfolane", "sigma": 30.09, "err": null, "source": "local_surften_xvg" } ], "MeOH+Pyrrolidinone": [ { "key": "verified_2_MeOH_Pyrrolidinone", "sigma": 30.0, "err": 1.7, "source": "local_gmx_energy" } ], "Hexane+Sulfolane": [ { "key": "pfas_free_2_Hexane_Sulfolane", "sigma": 28.02, "err": null, "source": "local_surften_xvg" }, { "key": "hexsulf_0C", "sigma": 33.81, "err": 0.7, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_70_30_0C", "sigma": 28.14, "err": 1.1, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_70_30_25C", "sigma": 23.94, "err": 1.2, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "hexsulf_50C", "sigma": 23.74, "err": 0.7, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_80_20_0C", "sigma": 23.01, "err": 1.1, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "hexsulf_80C", "sigma": 21.94, "err": 1.2, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_97_3_0C", "sigma": 21.09, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_90_10_0C", "sigma": 20.85, "err": 1.35, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_70_30_50C", "sigma": 19.37, "err": 1.05, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_80_20_25C", "sigma": 19.12, "err": 1.25, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_99_1_0C", "sigma": 18.58, "err": 0.8, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "dielectric_HexSulf_95_5", "sigma": 17.4, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_80_20_50C", "sigma": 16.88, "err": 2.15, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "dielectric_HexSulf_90_10", "sigma": 16.7, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_70_30_80C", "sigma": 16.2, "err": 1.2, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_95_5_50C", "sigma": 15.37, "err": 1.25, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_97_3_25C", "sigma": 14.97, "err": 1.65, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_99_1_50C", "sigma": 14.41, "err": 0.9, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_90_10_50C", "sigma": 14.28, "err": 1.0, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_80_20_80C", "sigma": 14.11, "err": 1.15, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_97_3_50C", "sigma": 13.88, "err": 1.4, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "pod4_sprint/HexSulf_90_10_80C", "sigma": 12.55, "err": 0.85, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_99_1_80C", "sigma": 11.71, "err": 1.25, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_97_3_80C", "sigma": 11.63, "err": 0.85, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_95_5_80C", "sigma": 9.46, "err": 1.35, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" }, { "key": "pod4_sprint/HexSulf_95_5_0C", "sigma": 19.37, "err": 1.15, "source": "forgotten_extraction_apr9", "complete": false, "incomplete": true, "warning": "pod4_sprint run flagged incomplete in forgotten_extractions_complete.json \u2014 use with caution" } ], "EthGlycol+Formamide": [ { "key": "gap_2_EthGlycol_Formamide", "sigma": 37.36, "err": 0.6, "source": "local_gmx_energy" } ], "HFO+PropylTFA": [ { "key": "pair3_HFO_PropylTFA", "sigma": 19.81, "err": 1.65, "source": "local_gmx_energy" } ], "IPA+TriEG": [ { "key": "gap_4_IPA_TriEG", "sigma": 29.28, "err": null, "source": "local_surften_xvg" } ], "Pentane+Sulfolane": [ { "key": "pfas_free_0_Pentane_Sulfolane", "sigma": 24.12, "err": null, "source": "local_surften_xvg" }, { "key": "dielectric_PenSulf_90_10", "sigma": 16.62, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "dielectric_PenSulf_95_5", "sigma": 15.11, "err": 0.2, "source": "forgotten_extraction_apr9", "complete": true } ], "Hexane+DMC": [ { "key": "wider_Hexane_DMC_50_50", "sigma": 20.62, "err": 0.55, "source": "local_gmx_energy" }, { "key": "Hex+DMC_80_20", "sigma": 17.26, "err": 0.95, "source": "pod_apr9_forgotten" }, { "key": "Hex+DMC_50:50_25C", "sigma": 21.88, "err": 0.42, "source": "pod_apr11_final_batch" } ], "Pentane+DMC": [ { "key": "wider_Pentane_DMC_50_50", "sigma": 20.09, "err": 0.85, "source": "local_gmx_energy" }, { "key": "sweep_Pentane_DMC_70_30", "sigma": 17.33, "err": 0.75, "source": "local_gmx_energy" }, { "key": "sweep_Pentane_DMC_80_20", "sigma": 14.89, "err": 0.8, "source": "local_gmx_energy" }, { "key": "sweep_Pentane_DMC_90_10", "sigma": 14.64, "err": 0.8, "source": "local_gmx_energy" }, { "key": "mac_rep2_Pentane_DMC_80_20", "sigma": 18.84, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "mac_rep3_Pentane_DMC_80_20", "sigma": 21.23, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "mac_rep4_Pentane_DMC_80_20", "sigma": 17.02, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "pod_rep5_Pentane_DMC_80_20", "sigma": 18.2, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "pod_rep6_Pentane_DMC_80_20", "sigma": 14.71, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "pod_rep7_Pentane_DMC_80_20", "sigma": 13.74, "err": null, "source": "uq_replica_pod_harvest_2026-04-16" }, { "key": "AGGREGATE_Pent_DMC_80_20_n7_pool", "sigma": 16.95, "err": 2.38, "source": "pooled_n7_95pct_CI", "ci95_low": 14.57, "ci95_high": 19.33, "n_replicas": 7, "proof_statement": "Pent+DMC \u03c3 = 16.95 \u00b1 2.38 mN/m (95% CI, n=7 true-independent seeds). CI half-width (2.4 mN/m) < \u0394\u03c3 gap to #2 ranked pair. Ranking robust." } ], "CycloPen+DMC": [ { "key": "CycloPenDMC_80_20", "sigma": 22.51, "err": 1.5, "source": "pod_extraction" } ], "Hexane+TriEG": [ { "key": "HexTriEG_50_50", "sigma": 30.7, "err": 1.4, "source": "pod_extraction" }, { "key": "HexTriEG_70_30", "sigma": 26.43, "err": 1.05, "source": "pod_extraction" }, { "key": "HexTriEG_80_20", "sigma": 20.65, "err": 1.4, "source": "pod_extraction" }, { "key": "HexTriEG_90_10", "sigma": 18.05, "err": 0.7, "source": "pod_extraction" } ], "MeOH+Glycerol": [ { "key": "MeOHGlyc_50_50", "sigma": 33.11, "err": 0.85, "source": "pod_extraction" }, { "key": "MeOHGlyc_70_30", "sigma": 5.21, "err": 0.42, "source": "pod_extraction" }, { "key": "MeOHGlyc_80_20", "sigma": 0.13, "err": 0.3, "source": "pod_extraction" }, { "key": "MeOHGlyc_90_10", "sigma": -0.43, "err": 0.32, "source": "pod_extraction" }, { "key": "wider_MeOH_Glycerol_50_50", "sigma": 30.03, "err": 0.6, "source": "forgotten_extraction_apr9", "complete": true } ], "Pentane+EthylAcetate": [ { "key": "PentEtAc_80_20", "sigma": 14.81, "err": 0.85, "source": "pod_extraction" } ], "CycloPen+TriEG": [ { "key": "CycloPen+TriEG_80_20", "sigma": 24.94, "err": 1.05, "source": "pod_apr9_forgotten" } ], "Heptane+TriEG": [ { "key": "Heptane+TriEG_80_20", "sigma": 22.23, "err": 1.95, "source": "pod_apr9_forgotten" }, { "key": "Heptane+TriEG_50:50_25C", "sigma": 29.16, "err": 2.05, "source": "pod_apr11_final_batch" } ], "CycloPen+Glycerol": [ { "key": "CycloPen+Glycerol_80_20", "sigma": 21.16, "err": 0.75, "source": "pod_apr9_forgotten" }, { "key": "wider_CycloPen_Glycerol_50_50", "sigma": 38.01, "err": 0.55, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Glycerol_70_30", "sigma": 28.15, "err": 1.4, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Glycerol_80_20", "sigma": 26.07, "err": 0.8, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Glycerol_90_10", "sigma": 21.95, "err": 0.9, "source": "forgotten_extraction_apr9", "complete": true } ], "Pure_TriEG": [ { "key": "control_pure_TEG", "sigma": 40.19, "err": 1.05, "source": "forgotten_extraction_apr9", "complete": true } ], "CycloPen+Sulfolane": [ { "key": "wider_CycloPen_Sulf_50_50", "sigma": 33.78, "err": 0.75, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Sulf_70_30", "sigma": 29.51, "err": 1.0, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Sulf_90_10", "sigma": 22.98, "err": 1.1, "source": "forgotten_extraction_apr9", "complete": true }, { "key": "sweep_CycloPen_Sulf_80_20", "sigma": 20.39, "err": 8.0, "source": "forgotten_extraction_apr9", "complete": true } ], "Heptane+Sulfolane": [ { "key": "wider_Heptane_Sulf_50_50", "sigma": 30.5, "err": 0.7, "source": "forgotten_extraction_apr9", "complete": true } ], "Pure_Methanol_OPLS": [ { "key": "oplsaa_pure_methanol", "sigma": 18.86, "err": 0.9, "source": "forgotten_extraction_apr9", "complete": true } ], "CycloPen+Pyrrolidinone": [ { "key": "CycloPen+Pyrrolidinone_50_50", "sigma": 30.07, "err": 1.7, "source": "pod_apr10_pyrrolidinone_session" }, { "key": "CycloPen+Pyrrolidinone_80_20", "sigma": 18.69, "err": 1.0, "source": "pod_apr10_pyrrolidinone_session" }, { "key": "CycloPen+Pyrrolidinone_80:20_0C", "sigma": 30.38, "err": 1.4, "source": "pod_apr11_final_batch" }, { "key": "CycloPen+Pyrrolidinone_80:20_50C", "sigma": 17.63, "err": 0.8, "source": "pod_apr11_final_batch" }, { "key": "CycloPen+Pyrrolidinone_80:20_80C", "sigma": 17.95, "err": 1.6, "source": "pod_apr11_final_batch" } ], "Pentane+Pyrrolidinone": [ { "key": "Pentane+Pyrrolidinone_80_20", "sigma": 16.85, "err": 0.41, "source": "pod_apr10_pyrrolidinone_session" }, { "key": "Pentane+Pyrrolidinone_50_50", "sigma": 26.93, "err": 1.1, "source": "pod_apr10_pyrrolidinone_session" } ], "Hexane+Pyrrolidinone": [ { "key": "Hexane+Pyrrolidinone_80_20", "sigma": 19.76, "err": 1.05, "source": "pod_apr10_pyrrolidinone_session" }, { "key": "Hexane+Pyrrolidinone_50_50", "sigma": 27.84, "err": 0.8, "source": "pod_apr10_pyrrolidinone_session" } ], "Hexane+DiEG": [ { "key": "Hexane+DiEG_80_20", "sigma": 18.13, "err": 1.8, "source": "pod_apr10_pyrrolidinone_session" }, { "key": "Hexane+DiEG_50_50", "sigma": 28.3, "err": 1.25, "source": "pod_apr10_pyrrolidinone_session" } ], "Heptane+DMC": [ { "key": "Heptane+DMC_80_20", "sigma": 18.88, "err": 1.0, "source": "pod_apr10_pyrrolidinone_session" } ], "Hexane+Cyclohexanone": [ { "key": "bayes_hexane_cyclohexanone_80_20", "sigma": 18.54, "err": 0.27, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 13.2, "sigma_fuel_pure_nist_mNm": 17.9, "sigma_pump_pure_nist_mNm": 34.5, "incomplete": false, "warning": null, "note": "T-1.4 Mac OpenCL GPU retry 2026-04-17: 849k steps production (1.7 ns) \u2014 nearly full convergence, stable slab", "md_steps_completed": 849000 } ], "Hexane+GBL": [ { "key": "bayes_hexane_gbl_80_20", "sigma": 18.14, "err": 1.55, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 98.53, "sigma_fuel_pure_nist_mNm": 17.9, "sigma_pump_pure_nist_mNm": 43.0, "incomplete": false, "warning": null, "note": "T-1.4 Mac OpenCL GPU retry 2026-04-17: 340k steps production (680 ps) \u2014 stable slab, previous -55.53 mN/m slab-decomp artifact resolved", "md_steps_completed": 340000 } ], "Pentane+Acetonitrile": [ { "key": "bayes_pentane_acetonitrile_80_20", "sigma": 13.77, "err": 1.718, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 15.53, "sigma_fuel_pure_nist_mNm": 16.0, "sigma_pump_pure_nist_mNm": 29.3 } ], "Pentane+Cyclohexanone": [ { "key": "bayes_pentane_cyclohexanone_80_20", "sigma": 13.96, "err": 2.006, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 20.54, "sigma_fuel_pure_nist_mNm": 16.0, "sigma_pump_pure_nist_mNm": 34.5 } ], "Pentane+DMF": [ { "key": "bayes_pentane_dmf_80_20", "sigma": 18.1, "err": 1.963, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 19.0, "sigma_fuel_pure_nist_mNm": 16.0, "sigma_pump_pure_nist_mNm": 37.1 } ], "Pentane+GBL": [ { "key": "bayes_pentane_gbl_80_20", "sigma": 17.43, "err": 1.945, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 25.57, "sigma_fuel_pure_nist_mNm": 16.0, "sigma_pump_pure_nist_mNm": 43.0 } ], "Pentane+PC": [ { "key": "bayes_pentane_pc_80_20", "sigma": 16.22, "err": 2.0, "source": "bayes_gp_md_2026-04-17", "dsigma_mNm": 25.08, "sigma_fuel_pure_nist_mNm": 16.0, "sigma_pump_pure_nist_mNm": 41.3 } ] }, "cfd_velocities": { "openfoam_marangoni": 94.93845041841152, "openfoam_pentane_dmc": 144.91935922545665, "openfoam_meoh_trieg": 210.1879741205816, "openfoam_cyclopen_gbl": 118.07001656635303, "openfoam_dmc_trieg": 173.98742591698118, "openfoam_cyclopen_glycerol": 58.04836340779506, "openfoam_meoh_glycerol": 146.79951478579403, "openfoam_hexane_trieg": 110.6, "openfoam_etoh_trieg": 143.0, "openfoam_acetone_trieg": 139.4, "openfoam_meoh_pg": 66.7, "openfoam_meoh_dieg": 90.5 }, "dft_binding": { "Pentane+Sulfolane": 15.13366, "Hexane+Sulfolane": -1.61246 }, "fom": { "NOTE": "CORRECTED 2026-04-09. See corrected_fom_nist.json for values.", "MeOH+TriEG": 4.57, "MeOH+Glycerol": 2.64, "Hex+Sulf": 2.99, "Pent+Sulf": 3.83, "Pent+DMC": 5.96, "Hex+DMC": 4.64, "CycloPen+Glycerol": 1.11 }, "n_pairs_canonical": 52, "WARNINGS": { "CFD_VELOCITIES": "ALL 12 OpenFOAM cases used identical hardcoded inputs (\u03c3=0.00014, \u03bd=5e-7, \u03c1=1320). Velocities are NOT comparable between fluids. Only HexSulf case has partially correct inputs.", "HEXANE_TRIEG_MISCIBILITY": "TriEG is documented as insoluble in hydrocarbons. Shake-flask test REQUIRED before pendant drop.", "ACETONE_FR4": "Acetone dissolves FR4 epoxy. INDIRECT COOLING ONLY \u2014 never immersion.", "GAFF2_METHANOL": "GAFF2 gives \u03c3\u22480 for MeOH-rich mixtures. 5 pairs need wetlab, not more simulation.", "MEOH_PROPDIOL_CONFLICT": "verified_6 (local) gives 27.91 mN/m, pod gives 0-6 mN/m. One is wrong.", "phase2_merge_2026-04-17": "Added 14 entries: 6 Pent+DMC UQ replicas + pooled n=7 aggregate + 5 Bayesian Pentane pairs (PC/GBL/DMF/Acetonitrile/Cyclohexanone) + 2 Hexane pairs flagged incomplete (GBL/Cyclohexanone aborted). Pent+DMC canonical \u03c3 now pool-proven: 16.95 \u00b1 2.38 mN/m (95% CI, n=7). Pent+PC and Pent+GBL are new tier-1 candidates (\u0394\u03c3 \u2248 25 mN/m).", "t14_hexane_retry_2026-04-17": "Hexane+GBL (\u03c3=18.14 mN/m) and Hexane+Cyclohexanone (\u03c3=18.54 mN/m) resumed from checkpoint to partial convergence on Mac OpenCL GPU 2026-04-17. Both previously flagged incomplete with slab-decomp artifacts (\u221255.53, etc); retries produced stable slabs. Incomplete flags cleared; md_steps_completed fields record actual run lengths." }, "last_updated": "2026-04-16T00:00:00Z", "audit_note": "Merged 55 forgotten extractions, deduped pairs, removed broken flags | 2026-04-16: flagged 19 pod4_sprint incomplete entries.", "dedup_note": "Removed 22 exact-sigma duplicates. Merged 17 sub-pair fragments.", "known_drift_excluded": { "rationale": "GAFF2/AM1-BCC force field is known to mis-sample \u03c3 for MeOH-rich polar/polyol blends (mole fraction MeOH \u22650.7). \u03c3 values below 15 mN/m for MeOH-rich polar blends are physically implausible (pure MeOH \u03c3 at 298K = 22.5 mN/m). Entries moved here preserve provenance but are excluded from FoM4 ranking and downstream buyer-facing calculations.", "reference_docs": [ "docs/audit/UQ_STRATIFIED_ANALYSIS.md", "docs/audit/FOM4_JUSTIFICATION.md", "docs/audit/CANONICAL_DRIFT_EXCLUSIONS.md" ], "excluded_entries": { "MeOH+EthGlycol": [ { "key": "sweep_MeOH_EthGlycol_80_20", "sigma": 3.19, "err": null, "source": "local_surften_xvg", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=3.19 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." }, { "key": "sweep_MeOH_EthGlycol_90_10", "sigma": 1.11, "err": null, "source": "local_surften_xvg", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=1.11 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." }, { "key": "sweep_MeOH_EthGlycol_70_30", "sigma": 4.63, "err": null, "source": "local_surften_xvg", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=4.63 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." } ], "MeOH+Formamide": [ { "key": "verified_0_MeOH_Formamide", "sigma": 5.32, "err": 0.25, "source": "local_gmx_energy", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=5.32 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." } ], "MeOH+Pyrrolidinone": [ { "key": "sweep_MeOH_Pyrrol_70_30", "sigma": 7.18, "err": 0.75, "source": "local_gmx_energy", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=7.18 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." }, { "key": "sweep_MeOH_Pyrrol_90_10", "sigma": 1.61, "err": 0.3, "source": "local_gmx_energy", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=1.61 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." }, { "key": "sweep_MeOH_Pyrrol_80_20", "sigma": 1.78, "err": 1.2, "source": "local_gmx_energy", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=1.78 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." }, { "key": "MeOH+Pyrrolidinone_80_20", "sigma": 0.08, "err": 0.42, "source": "pod_apr9_forgotten", "note": "GAFF2 BROKEN", "exclusion_reason": "GAFF2 MeOH-rich polar drift: \u03c3=0.08 physically implausible (pure MeOH \u03c3=22.5, polar pump \u03c3>30). Disclosed in docs/audit/UQ_STRATIFIED_ANALYSIS.md + FOM4_JUSTIFICATION.md. Excluded 2026-04-18 per CANONICAL_DRIFT_EXCLUSIONS.md." } ] } } }