{
  "visual_id": "E80-molecular-kinetics",
  "title": "Conditional molecular kinetics with spin-conversion heating",
  "classification": "scoped_public_input_calculation",
  "run_ids": [
    "20261003T020428615811Z-W20-molecular-kinetics-production"
  ],
  "claim_ids": [
    "C10"
  ],
  "input_files": [
    {
      "path": "runs/20261003T020428615811Z-W20-molecular-kinetics-production/results.json",
      "sha256": "e8b83f27f76f0609cb3b82e96136bf467d030054e3a68c7bb49d76262ccd0607"
    },
    {
      "path": "runs/20261003T020428615811Z-W20-molecular-kinetics-production/case-1.npz",
      "sha256": "1106a69e0bbdc07547cd7c5dea106eff01957074b73da56f8bbad08e687eda9b"
    },
    {
      "path": "runs/20261003T020428615811Z-W20-molecular-kinetics-production/case-1-no-conversion.npz",
      "sha256": "696f03209116a628af72d90e25c4970cb8e28a98afb842b9b20c0a1c2302e026"
    },
    {
      "path": "runs/20261003T020428615811Z-W20-molecular-kinetics-production/case-9.npz",
      "sha256": "6f9dfe5001382b44a43a699114894ef660d0df69578544db06562e52a6b1928e"
    },
    {
      "path": "runs/20261003T020428615811Z-W20-molecular-kinetics-production/case-9-no-conversion.npz",
      "sha256": "d694b44416f18035fdbfc880d937db120f083b7bb17a121129f01c3321f6e13d"
    }
  ],
  "configurations": {
    "W20-molecular-kinetics-production": {
      "model": "Conditional fixed-volume CO levels, H2 j0/j1 proton conversion and translational gas with prescribed Planck reservoir",
      "co_parent": "20261002T061100483981Z-W20-molecular-cooling",
      "co_parent_manifest_sha256": "e03df31e0458d45e684fbfa5062c476cde92361567fd7a639eba7c5c956c9c5d",
      "co_source": "data/raw/W20-LAMDA-CO-20261002/co.dat",
      "h2_states": "data/raw/W20-ExoMol-H2-states-20261003/states.txt",
      "h2_states_sha256": "c6a9404d1096940dd114bc27e0918ba6071d0f8683ea3091000684993a799bbc",
      "h2_definition": "data/raw/W20-ExoMol-H2-definition-20261003/definition.json",
      "rate_fit": {
        "alpha_cm3_s": 1.823e-10,
        "beta": 0.1289,
        "gamma_K": -0.0214,
        "valid_K": [
          10.0,
          100.0
        ],
        "reported_fit_accuracy_approximate": 0.05
      },
      "initial_temperature_K": [
        20.0,
        40.0
      ],
      "bath_temperature_K": [
        20.0,
        40.0
      ],
      "density_H2_cm3": [
        1000.0,
        100000.0
      ],
      "initial_ortho_fraction": [
        0.001,
        0.1
      ],
      "proton_per_H2": 1e-06,
      "CO_per_H2": 0.0001,
      "CO_column_cm2": 1000000000000.0,
      "microturbulent_Doppler_b_cm_s": 100000.0,
      "levels": 13,
      "refinement_levels": [
        17,
        25,
        41
      ],
      "representative_cases": [
        3,
        11
      ],
      "no_conversion_cases": [
        1,
        3,
        9,
        11
      ],
      "duration_initial_conversion_times": 4.0,
      "saved_times": 121,
      "trajectory_temperature_domain_K": [
        15.0,
        60.0
      ],
      "rtol": 2e-09,
      "atol": 1e-13,
      "refined_rtol": 2e-10,
      "refined_atol": 1e-14,
      "gates": {
        "population": 1e-11,
        "energy_relative": 1e-08,
        "detailed_balance": 1e-11,
        "independent_trajectory": 2e-06,
        "level_trajectory": 0.005,
        "opacity": 0.01,
        "entropy_absolute_per_H2_k": 2e-08,
        "entropy_production_relative": 1e-08,
        "entropy_negative_tail_budget": 1e-10,
        "jacobian_relative": 2e-07,
        "acquired_H2_omitted_fraction": 0.001,
        "parent_rate_relative": 2e-13
      },
      "whole_run_timeout_seconds": 600,
      "maximum_RSS_bytes": 3221225472,
      "resource_policy": "One process and one BLAS thread; benchmark then bounded production; checkpoints after every trajectory; no failed run deletion or source-fit posterior",
      "population_coordinates": "All n-1 normalized departures from instantaneous CO stationary vector; no quasisteady elimination",
      "stationary_power_evaluation": "Exact Planck-reference expm1 source and linear stationary correction, retaining separate collision and radiation powers",
      "H2_tail_gate_scope": "Largest gas temperature actually reached in selected trajectories;20/40/60K sums are recorded as diagnostics, not extrapolated kinetic error bounds"
    }
  },
  "assumptions": {
    "W20-molecular-kinetics-production": [
      "Fixed composition, volume and catalyst count; finite source-valid temperature trajectory",
      "H2 TableIII downward fit; reverse from source level energies and exact9degeneracy detailed balance",
      "Explicit translational, spin, CO and external bath energy/entropy; no closed photon dynamics"
    ]
  },
  "plotted_values": {
    "path": "E80-molecular-kinetics-data.json",
    "sha256": "9edb36669345d792aceb2784b33be932d87d7eea2e037b1dfd97ac4ab274b6e8"
  },
  "caption": "Both selected cases start with gas and prescribed radiation at 20 K and ortho fraction 0.1. CO/H\u2082=1e\u22124 and proton/H\u2082=1e\u22126 remain fixed; electrons neutralize the catalyst. Each horizontal axis uses that case\u2019s initial conversion time, so equal dimensionless times are not equal physical durations across densities. The reference disables only spin conversion while retaining all populations and the same heat capacity. All retained CO departures remain dynamical. The entropy ledger includes the external Planck reservoir. Source-fit, two-state hydrogen and fixed-abundance limits prevent a complete cloud or chemical-network interpretation.",
  "alt_text": "Conversion briefly heats the gas above its 20 K control as the ortho fraction declines; total entropy rises. The denser case has a larger temperature excursion.",
  "generator": "src/metastable/public_report.py",
  "generator_sha256": "9e263878b7237d781a41d94693004412279b5cfa808ccd6e335b7b07269910d4",
  "generator_dependencies_sha256": {
    "src/metastable/render.py": "ff4837be5102588b6614aeb2b7880b10c0a0c20a155e2eb7b409014a47a3de01",
    "src/metastable/spin_report.py": "dd5c64c5c658938948672a7dc767aa02c34dde012c3fc4aedfc3642f88796847",
    "src/metastable/continuation_report.py": "f9bbce6d0e201a9f55c826d6e9c47ab901e51a71b4a1f962b52eb08a63ba5fe9",
    "src/metastable/refinement_report.py": "4539c0ec814603105ab3a2b5cc82ce291c0151113b5bd3916cdc235aadb9bfb0",
    "src/metastable/atomic_mass_report.py": "46dd1cdb56a5a02cafe001a1f6a7fb201e149461850df41e012f77a580c3694b",
    "src/metastable/closure_report.py": "b34a03a9e0058eed65722df542dbb92691dd138787e2078b43ee9f18e221f75c",
    "src/metastable/october_report.py": "f93e7f89e43165d8d25e2184b9b32e6e21c3e1ffe66020d35944f263aaecb726",
    "src/metastable/october_followup_report.py": "925d905ff3bddf97a7ace2f68a4a28e7dfea2238c4f81d891dda2a9e70c6d4f6",
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    "src/metastable/october_calibration_report.py": "f714ef7ccfaa26e847c6135054f53528b3ff1d7096e7d113cffeea333e77e3d2",
    "src/metastable/october_interface_report.py": "2fc8826a33c952d7898154f84830748c26842c9a165d14aa7b7fb9721fac00bd",
    "src/metastable/october_checkpoint8_report.py": "f3b54f23510b9bfeffc5ff04e6df54e967228f43ba25a15e12e34f898cdfe0af",
    "src/metastable/october_checkpoint9_report.py": "4bd987aac59964ccb4768a95e0cb6f7d1fdccbeffe9483860da7b431f2224ae4",
    "src/metastable/october_checkpoint10_report.py": "9da673d773b63298e041914447ffd97065c1cf2b8966c90fc4ebcbee25a0ed63",
    "src/metastable/october_checkpoint11_report.py": "5f01064f02f4c76d0059d348a763b285c92c3677e6cb0ba0bbf7faa1a4b98248",
    "src/metastable/october_checkpoint12_report.py": "46022030652e3a1e274dfd27b36dfab25d90a97fde439b1da44d6f1fdc5140b5",
    "src/metastable/october_checkpoint13_report.py": "997c59be3af1b6b7be95fd4314e0f3b98c562629901a639572284045a65980c2",
    "src/metastable/october_checkpoint14_report.py": "d84de7d8516d8a4d8e21b5f9f279476f3035f719c1c8ab03b7ac1e44bf822240",
    "src/metastable/october_checkpoint15_report.py": "1f6e17b9549dc31fbb58ba578c4d8ed8e219b4ad30810df0a9d7d2d00e63efdc",
    "src/metastable/october_checkpoint16_report.py": "74cb8aac45d1d5ce0e6eb6678e9b6cdf98cd46fd6e264a513b612ab763fcd034",
    "src/metastable/october_checkpoint17_report.py": "9daceb74e91f6f8db0f7d89929226d46c464c284d06d0694f525fecf0c736bf6",
    "src/metastable/october_checkpoint18_report.py": "f33f88e316cae93af87cef75d8df41ce82970c8f8bc466dd7a094a92c5f00f8b",
    "src/metastable/october_checkpoint19_report.py": "ce2250507145354b6478cafaaff98c2b8ae2795c3c309f0d903a920365a77090",
    "src/metastable/october_checkpoint20_report.py": "e2ea0a8a374036254008cf6de8f10352dfb2585c4ccb18c1e850c017e6128294",
    "src/metastable/october_checkpoint21_report.py": "596b873676167227b2c92d358fcdbc0614908a5a9daad1da6227b81fce203eec",
    "src/metastable/publication_files.py": "e68bd0ee4e849a72fa828f0cfcf34cb6b1b9f2a8bbdbb3d51085054915039607"
  },
  "command": "python run.py full public-report",
  "output_sha256": {
    "svg": "51282a6c3e2a7f4347d8857c31a8f2288555c648fd139fd1fd8314c4abca20fe",
    "png": "8141df040878b9dca077a15c2c239f97889fbca93ec825fb85d9d112cf486a8c"
  }
}