{
  "method": "True independent-seed UQ: 3 new GROMACS replicas of Pent+DMC 80:20 slab, each with fresh gen_seed and gen-vel=yes. 2 ns NVT slab, GAFF2/AM1-BCC, CPU mode (KMP_DUPLICATE_LIB_OK=TRUE + -nb cpu -pme cpu to resolve macOS Homebrew libomp/GROMACS conflict).",
  "date": "2026-04-16",
  "pair": "Pent+DMC 80:20",
  "canonical_reference": {
    "dir": "runs/sweep_Pentane_DMC_80_20",
    "sigma_mNm_block_avg": 14.91,
    "ci95_block": 3.95,
    "method_note": "10 ns trajectory, 5×2 ns block average, canonical GAFF2 run"
  },
  "new_replicas": [
    {
      "rep_id": 2,
      "dir": "runs/sweep_Pentane_DMC_80_20_rep2",
      "seed": 10274,
      "sigma_mean_mNm": 18.84,
      "sigma_stdev_mNm": 177.43,
      "n_frames": 1801,
      "se_mNm": 4.18,
      "note": "Full 2 ns, gen-vel=yes, pressure tensor fluctuations from instantaneous frames"
    },
    {
      "rep_id": 3,
      "dir": "runs/sweep_Pentane_DMC_80_20_rep3",
      "seed": 10411,
      "sigma_mean_mNm": 21.23,
      "sigma_stdev_mNm": 174.35,
      "n_frames": 1801,
      "se_mNm": 4.11
    },
    {
      "rep_id": 4,
      "dir": "runs/sweep_Pentane_DMC_80_20_rep4",
      "seed": 10548,
      "sigma_mean_mNm": 17.02,
      "sigma_stdev_mNm": 176.36,
      "n_frames": 1801,
      "se_mNm": 4.16
    }
  ],
  "pooled_new_only": {
    "n": 3,
    "mean_mNm": 19.03,
    "stdev_across_replicas_mNm": 2.11,
    "se_mNm": 1.22,
    "t95_df2": 4.303,
    "ci95_half_width_mNm": 5.25,
    "ci95_low_mNm": 13.78,
    "ci95_high_mNm": 24.28
  },
  "pooled_with_canonical": {
    "n": 4,
    "mean_mNm": 17.99,
    "stdev_across_replicas_mNm": 2.59,
    "se_mNm": 1.30,
    "t95_df3": 3.182,
    "ci95_half_width_mNm": 4.13,
    "ci95_low_mNm": 13.86,
    "ci95_high_mNm": 22.12
  },
  "interpretation": [
    "3 true-independent-seed Pent+DMC replicas give σ = 19.03 ± 5.25 mN/m (95% CI, Student's t, n=3).",
    "Pooling with canonical reference (14.91) gives σ = 17.99 ± 4.13 mN/m (n=4).",
    "This is broader than the earlier block-average estimate (14.91 ± 3.95) but more rigorous: true independent replicas avoid the correlation that deflates block-average CI.",
    "The ranking is robust: σ_Pent+DMC = 18.0 ± 4.1 < σ_DMC_pure = 28.2 → Δσ = 10.2 ± 4.1 mN/m, still clearly > 0."
  ],
  "proof_statement": "Pent+DMC σ = 17.99 mN/m with 95% CI ±4.13 (n=4, true-independent seeds) — uncertainty smaller than Δσ gap to other top-ranked fluids."
}