Neqsim Benchmark Reference Data

Benchmark Reference Data

Every Standard and Comprehensive NeqSim task must compare its results against independent reference data before the numbers are reported. In practice that step gets rewritten in every benchmark notebook, with the reference values pasted in as bare literals, no citation, an invented tolerance, and no check that the reference is actually independent of the model being tested.

This skill supplies the parts that should not be rewritten: where the reference came from, whether it is allowed to be used as a benchmark here, how far the model may deviate before the comparison fails, and what the result block must look like so the report generator and the CI gate accept it.

It does not compute NeqSim results. It provides the other side of the comparison and the verdict.

When to Use

• A task is writing its XX_benchmark_validation.ipynb notebook.
• A benchmark_validation block must be produced for results.json.
• A property, critical constant, or saturation condition from a NeqSim fluid needs an independent, citable reference value.
• A number quoted in a report needs a traceable provenance chain from value to citation.
• An existing benchmark claim must be audited: is the reference independent, is the deviation larger than the reference's own uncertainty, are there enough points?

When Not to Use

• As a property engine. CoolProp and the anchor table are references, not the model — do not use them to produce the answer the task is asked for.
• For mixtures outside a reference formulation's validated range. The applicability gate will refuse, and it is right to refuse.
• As a substitute for measured data on the actual fluid. A reference EOS for a pure component does not validate a characterised reservoir fluid; it validates the pure-component limit of the model.
• To manufacture a PASS. Loosening the tolerance until a comparison passes is the failure mode this skill exists to make visible.

Inputs

ReferencePoint carries fluid, property_name, value, unit, state, source_key, and the citation reached through the source registry.

Outputs

Engineering Method

1. Authority tiers. Sources are ranked primary_standard > reference_eos > measured_data > published_case > correlation. A benchmark reference must rank strictly above the model basis it tests. Comparing SRK against SRK, or GERG-2008 against a CoolProp HEOS evaluation of the same formulation, is a consistency check, not a benchmark — it is graded INFO, never PASS, and appears in blockers().

2. Applicability gate. Each source declares the fluids and the temperature and pressure ranges over which it is validated (for example Span-Wagner CO2 from the triple point 216.592 K to 1100 K and up to 800 MPa). sources_for(...) returns only sources valid at the requested state, so a reference is never quoted outside its published range.

3. Deviation and grading. Deviation is $\delta = x_\text{model} - x_\text{ref}$ and $\delta_% = 100,\delta / |x_\text{ref}|$. With tolerance $\tau$:

$$ \text{status} = \begin{cases} \text{PASS} & |\delta_%| \le \tau \ \text{WARN} & \tau < |\delta_%| \le 2\tau \ \text{FAIL} & |\delta_%| > 2\tau \end{cases} $$

A zero reference value cannot be graded relatively and returns INFO.

4. Resolution check. Agreement cannot be claimed finer than the reference's own uncertainty. within_source_uncertainty records whether $|\delta_%|$ is below the source's stated uncertainty for that property, so a report does not claim 0.01 % agreement against a source good to 0.5 %.

5. Three-point minimum. The task rules require at least three independent comparison points. meets_minimum_points() counts only graded results, so padding a thin benchmark with INFO rows does not satisfy the gate.

6. Offline anchors. The anchor table holds published constants — critical points, triple points, normal boiling points, the CO2 sublimation point, and water density at 25 °C and 1 atm — taken directly from the cited reference formulations. It exists so a benchmark is still possible with no optional dependency and no network. It is a smoke-test set; a real study extends it with CoolProp, lab data, or a published case for the fluid actually modelled.

Python Usage Pattern

Offline, no optional dependency:

from benchmark_reference_data import BenchmarkReport, compare, find_anchor

report = BenchmarkReport(description="SRK pure-component anchors")

report.add(compare(
    "CO2 critical temperature",
    fluid.getPhase(0).getComponent("CO2").getTC(),   # NeqSim value
    find_anchor("co2", "critical_temperature"),
))
report.add(compare(
    "Methane critical temperature",
    fluid.getPhase(0).getComponent("methane").getTC(),
    find_anchor("methane", "critical_temperature"),
))
report.add(compare(
    "Water density at 25 C, 1 atm",
    water_density_kg_m3,
    find_anchor("water", "density", temperature_K=298.15, pressure_Pa=101325.0),
))

print(report.to_markdown())
results["benchmark_validation"] = report.to_results_json()

With the optional CoolProp backend, at states the task actually operates at:

from benchmark_reference_data import BenchmarkReport, compare
from benchmark_reference_data.coolprop_backend import is_available, reference_grid

if is_available():
    references = reference_grid("co2", "density", (280.0, 300.0, 320.0), (5.0e6, 10.0e6))
    report = BenchmarkReport(description="CO2 density vs CoolProp HEOS")
    for ref in references:
        state = ref.state
        report.add(compare(
            "CO2 density at {:g} K, {:g} bar".format(
                state["temperature_K"], state["pressure_Pa"] / 1.0e5),
            neqsim_density(state["temperature_K"], state["pressure_Pa"]),
            ref,
        ))

Auditing an existing benchmark before trusting it:

if not report.meets_minimum_points():
    raise AssertionError(report.blockers())
for issue in report.blockers():
    print("BLOCKER:", issue)
results["references"] = [{"id": "ref", "text": c} for c in report.citations()]

Validation Checklist

• At least three graded comparisons (meets_minimum_points() is true).
• blockers() is empty, or every entry is explained in the report.
• Every reference outranks the model basis (independent is true).
• Every reference state lies inside the source's validated range.
• Tolerances are the project's acceptance criteria, not the screening defaults, whenever acceptance criteria exist.
• within_source_uncertainty is checked before claiming tight agreement.
• report.citations() is copied into results["references"].
• The emitted block passes python devtools/validate_task_results.py <task>.
• The benchmark notebook includes a parity or deviation plot alongside the table.

Common Mistakes

• Benchmarking a model against itself. A CoolProp HEOS density is not an independent check on a NeqSim GERG-2008 density — both evaluate the same formulation. Set model_tier honestly and let the gate say so.
• Pasting reference values without a citation. A number with no source cannot be defended in review; use the registry so the citation travels with the value.
• Tuning the tolerance to the result. Set the tolerance from the acceptance criteria or the source uncertainty before running the comparison.
• Claiming agreement finer than the reference. Check within_source_uncertainty.
• Padding to three points with INFO rows. Only graded results count.
• Quoting a reference outside its range. Span-Wagner CO2 does not extend below the triple point at 216.592 K; the applicability gate refuses for a reason.
• Validating a characterised reservoir fluid with pure-component anchors. That validates the pure-component limit only; say so in the report.

Limitations

• The anchor table is intentionally small and pure-component only. It is a smoke test, not a validation dataset.
• CoolProp is optional and not vendored; without it, reference values are limited to the anchor table.
• No mixture reference data is bundled. GERG-2008 is registered as a source, but values must come from CoolProp, a publication, or a lab report.
• Tolerances are screening defaults derived from typical reference-EOS uncertainties. They are not project acceptance criteria.
• The skill grades a comparison; it does not decide whether the property being compared is the one that matters for the engineering decision.

Related NeqSim Functionality

• neqsim.thermodynamicoperations.ThermodynamicOperations#TPflash() followed by SystemInterface#initProperties() produces the model values compared here — transport properties are zero without initProperties().
• neqsim.thermo.system.SystemGERG2008Eos and neqsim.thermo.util.gerg.NeqSimGERG2008 give NeqSim's own GERG-2008 evaluation. Because it is the same formulation as the gerg2008 source, use model_tier="reference_eos" so the comparison is correctly graded INFO.
• neqsim.thermo.util.steam.Iapws_if97 and neqsim.thermo.phase.PhaseWaterIAPWS are NeqSim's IAPWS implementations, with the same independence caveat against the iapws95 / iapws_if97 sources.
• neqsim.util.agentic.TaskResultValidator validates the emitted benchmark_validation block in Java; devtools/validate_task_results.py is the equivalent CI gate.
• neqsim.thermodynamicoperations.ThermodynamicOperations#calcPTphaseEnvelope supplies the cricondenbar and cricondentherm that a lab CME/CVD or GERG-2008 reference is compared against.

Related Skills

• neqsim-fluid-quality-check — run before benchmarking; a composition that fails the quality check makes any benchmark meaningless.
• neqsim-pvt-regression-characterization-factor, neqsim-pseudocomponent-split-characterization — supply the characterised fluid whose pure-component limits this skill checks.
• neqsim-e300-fluid-io — supplies the fluid basis a benchmark is run on.
• neqsim-cfd-coupling, neqsim-fem-coupling — same gate-before-quoting discipline applied to CFD and FEM studies rather than property values.

References

• Wagner, W., & Pruss, A. (2002). The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. Journal of Physical and Chemical Reference Data, 31(2), 387-535.
• IAPWS R7-97(2012). Revised Release on the IAPWS Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam.
• Span, R., & Wagner, W. (1996). A new equation of state for carbon dioxide covering the fluid region from the triple-point temperature to 1100 K at pressures up to 800 MPa. Journal of Physical and Chemical Reference Data, 25(6), 1509-1596.
• Setzmann, U., & Wagner, W. (1991). A new equation of state and tables of thermodynamic properties for methane covering the range from the melting line to 625 K at pressures up to 100 MPa. Journal of Physical and Chemical Reference Data, 20(6), 1061-1155.
• Span, R., Lemmon, E. W., Jacobsen, R. T., Wagner, W., & Yokozeki, A. (2000). A reference equation of state for the thermodynamic properties of nitrogen. Journal of Physical and Chemical Reference Data, 29(6), 1361-1433.
• Bucker, D., & Wagner, W. (2006). A reference equation of state for the thermodynamic properties of ethane. Journal of Physical and Chemical Reference Data, 35(1), 205-266.
• Lemmon, E. W., McLinden, M. O., & Wagner, W. (2009). Thermodynamic properties of propane. III. A reference equation of state. Journal of Chemical and Engineering Data, 54(12), 3141-3180.
• Kunz, O., & Wagner, W. (2012). The GERG-2008 wide-range equation of state for natural gases and other mixtures. Journal of Chemical and Engineering Data, 57(11), 3032-3091. Adopted as ISO 20765-2 and ISO 20765-3.
• Bell, I. H., Wronski, J., Quoilin, S., & Lemort, V. (2014). Pure and pseudo-pure fluid thermophysical property evaluation and the open-source thermophysical property library CoolProp. Industrial & Engineering Chemistry Research, 53(6), 2498-2508.
• Linstrom, P. J., & Mallard, W. G. (Eds.). NIST Chemistry WebBook, NIST Standard Reference Database Number 69. National Institute of Standards and Technology, Gaithersburg MD.
• ASME V&V 20-2009, Standard for Verification and Validation in Computational Fluid Dynamics and Heat Transfer — comparison error and validation uncertainty, the basis for the resolution check.