{ "date": "2026-10-08", "scope": "Earlier papers/material records recovered for Goal 1; no prior simulation results", "target_assignment": false, "control_cards": [ { "id": "PFP_Zhang_constant_control", "compound": "perfluoro-n-pentane", "CAS": "678-26-2", "density_kg_m3": 1630.0, "heat_capacity_J_kgK": 1088.0, "thermal_conductivity_W_mK": 0.05, "thermal_diffusivity_m2_s": 2.8193792854565142e-08, "source": "https://doi.org/10.1021/acs.jpca.9b02566", "source_location": "Table 1, author-manuscript PDF page 9 / printed manuscript page 8", "evidence": "Published study adopted constants; not target measurements", "property_temperature_K": null, "temperature_range_verified": false, "upstream_basis": "PF5: manufacturer listing; PF6: representative commercial PFC fluid comparison. Compound/purity mapping needs checking beyond the paper labels.", "valid_use": "Named constant-coefficient heat-diffusion control and disclosed sensitivity case", "not_validated_for": [ "target batch", "high-temperature transport", "high-pressure EOS", "activation threshold", "carrier liquid" ] }, { "id": "PF6_Zhang_commercial_control", "compound": null, "CAS": null, "density_kg_m3": 1680.0, "heat_capacity_J_kgK": 1050.0, "thermal_conductivity_W_mK": 0.057, "thermal_diffusivity_m2_s": 3.231292517006803e-08, "source": "https://doi.org/10.1021/acs.jpca.9b02566", "source_location": "Table 1, author-manuscript PDF page 9 / printed manuscript page 8", "evidence": "Published study adopted constants; not target measurements", "property_temperature_K": null, "temperature_range_verified": false, "upstream_basis": "PF5: manufacturer listing; PF6: representative commercial PFC fluid comparison. Compound/purity mapping needs checking beyond the paper labels.", "valid_use": "Named constant-coefficient heat-diffusion control and disclosed sensitivity case", "not_validated_for": [ "target batch", "high-temperature transport", "high-pressure EOS", "activation threshold", "carrier liquid" ], "paper_material_label": "PF6 / PFH", "candidate_identity": { "compound": "perfluoro-n-hexane", "CAS": "355-42-0", "confirmed_as_basis_of_these_coefficients": false }, "identity_qualification": "Paper-labelled PF6 coefficient set; upstream commercial-PFC comparison does not establish pure n-PFH identity or purity." } ], "additional_PFP_reference": { "source": "https://doi.org/10.1039/D3RA05639B", "source_location": "PDF page 6 / printed page 35045", "density_kg_m3": 1627.0, "heat_capacity_cal_gK": 0.156, "heat_capacity_J_kgK": 652.704, "volumetric_expansion_K_inv": 0.002, "isothermal_compressibility_cm2_dyn": 2.74e-10, "isothermal_compressibility_Pa_inv": 2.74e-09, "property_temperature_K": null, "evidence": "Values used in the published thermophysical argument; cited upstream references 47–48 not independently remeasured", "sound_speed_from_isothermal_compressibility_authorized": false, "heat_capacity_disagreement_resolved": false }, "PFP_NIST_heat_capacity": { "compound": "perfluoro-n-pentane", "CAS": "678-26-2", "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C678262&Mask=2", "source_reference": "Campos-Vallette and Diaz (1983)", "source_note": "Interpolated data, as marked by NIST", "temperature_K": 293.0, "molar_J_molK": 188.3, "molar_mass_kg_mol": 0.2880343, "mass_J_kgK": 653.7415856375438, "target_assignment": false, "temperature_dependent_fit": false }, "PFP_phase_reference": { "compound": "perfluoro-n-pentane", "CAS": "678-26-2", "molar_mass_kg_mol": 0.2880343, "normal_boiling_K_datasets": [ 302.6, 303.2 ], "critical_temperature_K": 421.9, "critical_temperature_uncertainty_K": 0.5, "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C678262&Mask=4", "standard_vaporization_enthalpy_molar_J_mol_datasets": [ 26600.0, 27500.0 ], "standard_vaporization_enthalpy_mass_J_kg_datasets": [ 92350.11246924411, 95474.74033474484 ], "standard_enthalpy_fit_ranges_K": [ [ 280.0, 340.0 ], [ 288.0, 338.0 ] ], "Antoine": [ { "reference": "Crowder et al. 1967", "T_K": [ 221.17, 303.0 ], "A": 4.30216, "B_K": 1130.731, "C_K": -38.982 }, { "reference": "Ermakov and Skripov 1967", "T_K": [ 300.0, 421.9 ], "A": 4.38423, "B_K": 1257.758, "C_K": -13.231 }, { "reference": "Barber and Cady 1956", "T_K": [ 282.82, 337.94 ], "A": 4.2063, "B_K": 1103.454, "C_K": -39.77 } ], "pressure_units": "bar", "temperature_units": "K", "boiling_is_activation_threshold": false }, "PFH_phase_comparison": { "NIST_phase_enthalpy_J_kg": 93183.7423655891, "NIST_enthalpy_temperature_K": 316.0, "NIST_source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C355420&Mask=4", "Wei_reported_enthalpy_J_kg": 102000.0, "Wei_enthalpy_temperature_K": null, "Wei_sensible_heat_37C_to_reported_56C_J_kg": 20000.0, "Wei_source": "https://doi.org/10.1364/OL.39.002599", "evidence": "Source-specific values kept separate, not averaged into a universal constant" }, "source_checks": [ { "source": "https://doi.org/10.1021/acs.jpca.9b02566", "finding": "Water alpha printed as 0.143 m2/s; k/(rho cp)=1.4330069262e-7 m2/s.", "action": "Use consistent derived diffusivity; preserve source transcription and flag likely missing power of ten." }, { "source": "https://doi.org/10.1021/acs.jpca.9b02566", "finding": "PF5 and PF6 diffusivity values agree with k/(rho cp) at printed precision.", "action": "Use derived values with the same constant-coefficient card." }, { "source": "https://doi.org/10.1039/D3RA05639B", "finding": "PFP Cp converts to 652.704 J/(kg K), versus 1088 in Zhang.", "action": "Preserve separate source cards; temperatures/upstream basis need reconciliation before calibrated thermal prediction." } ], "formulation_reference": { "source": "https://doi.org/10.1021/acs.jpca.9b02566", "source_location": "PDF page 11 / manuscript page 10", "structure": "W1/O/W2 double emulsion with surface gold nanorods", "diameter_reported_m": [ 3e-07, 5e-07 ], "PFP_interfacial_tension_N_m": { "mean": 0.00114, "reported_plus_minus": 0.00025 }, "PF6_paper_label_interfacial_tension_N_m": { "mean": 0.00159, "reported_plus_minus": 0.00016 }, "these_are_neat_liquid_surface_tensions": false, "target_assignment": false }, "remaining_target_data": "Exact batch/core/shell/absorber and state-dependent properties, EOS/kinetics and carrier rheology remain separate inputs; their absence does not prevent named literature controls." }