optmat.gas.mixture_validation#

The multi-fluid mixture models against the measured data (OEP 4, section 8; TC-778).

Every curated measured virial coefficient of a pair (cross, excess or of a mixture) and every mixture compressibility factor or density between 250 and 350 K, up to the mixture’s optical-domain density, is compared with CoolProp’s multi-fluid model of the pair. A point passes within twice the combined uncertainty; a pair qualifies when at least 95 % of its counted points pass in each kind, with at least three counted points. The rule was fixed before the comparison (TC-778); data/gas/mixture_pairs.toml records its result per pair, and a test keeps the two in step.

Module Attributes

`TEMPERATURES`	The temperatures of the comparison, K (OEP 4, section 7.4).
`MODEL_DENSITY_UNCERTAINTY`	The multi-fluid models' own stated relative density uncertainty, read as standard (Gernert's gas-phase statements, gernert_2013); Tkaczuk et al. state none.

Functions

`comparisons`()	Return every point of the comparison, under TC-778's rule.
`effective_cross_virial`(species, partner, ...)	Return a multi-fluid model's effective cross second virial coefficient.
`fallback_comparisons`()	Return the fallback's points against the measured mixture densities.
`fallback_results`()	Return each pair's fallback qualification against the measured densities.
`pair_results`()	Return each compared pair's multi-fluid qualification under TC-778's rule.

Classes

`Comparison`(dataset, pair, kind, temperature, ...)	One measured point against the multi-fluid model.
`PairResult`(pair, counted, passed, qualified)	A pair's comparison under TC-778's rule.

class optmat.gas.mixture_validation.Comparison(dataset, pair, kind, temperature, abscissa, measured, model, sigma, counted, passed)[source]#

Bases: object

One measured point against the multi-fluid model.

Attributes:

datasetstr

The dataset, <source>/<id>.

pairtuple of str

The pair, sorted.

kindstr

virial or density.

temperaturefloat

abscissafloat

The temperature (a virial), or the pressure (Pa) or density (m^-3) of a point.

measured, modelfloat

The values, in the dataset’s unit.

sigmafloat

The combined standard uncertainty; NaN where the measurement states none.

countedbool

Whether the point counts for the pair’s qualification.

passedbool

Whether |model - measured| <= 2 sigma.

abscissa: float#

counted: bool#

dataset: str#

kind: str#

measured: float#

model: float#

pair: tuple[str, str]#

passed: bool#

sigma: float#

temperature: float#

optmat.gas.mixture_validation.MODEL_DENSITY_UNCERTAINTY: Final = {('Ar', 'N2'): 0.005, ('Ar', 'O2'): 0.01, ('N2', 'O2'): 0.001}#: The multi-fluid models’ own stated relative density uncertainty, read as standard (Gernert’s gas-phase statements, gernert_2013); Tkaczuk et al. state none.

class optmat.gas.mixture_validation.PairResult(pair, counted, passed, qualified)[source]#

Bases: object

A pair’s comparison under TC-778’s rule.

Attributes:

pairtuple of str: The pair, sorted.
counteddict: Per kind, the number of counted points.
passeddict: Per kind, the number that pass.
qualifiedbool: At least 95 % pass in each kind with counted points, and at least three counted in all.

counted: Mapping[str, int]#

pair: tuple[str, str]#

passed: Mapping[str, int]#

qualified: bool#

optmat.gas.mixture_validation.TEMPERATURES: Final = (250.0, 350.0)#: The temperatures of the comparison, K (OEP 4, section 7.4).

optmat.gas.mixture_validation.comparisons()[source]#

Return every point of the comparison, under TC-778’s rule.

Returns:

tuple of Comparison: In the datasets’ order; pairs without a fitted multi-fluid model are left out.

optmat.gas.mixture_validation.effective_cross_virial(species, partner, temperature, fraction=0.5)[source]#

Return a multi-fluid model’s effective cross second virial coefficient.

Parameters:

species, partnerstr

The pair.

temperaturefloat

fractionfloat, optional

The mole fraction of species; 1/2 by default.

Returns:

float: [B_mix(x) - x^2 B_11 - (1 - x)^2 B_22] / [2 x (1 - x)], m^3/mol.

Examples

>>> f"{effective_cross_virial('Ar', 'N2', 300.0) * 1e6:.2f}"
'-10.03'

optmat.gas.mixture_validation.fallback_comparisons()[source]#

Return the fallback’s points against the measured mixture densities.

The same rule as comparisons(), for the pairs with a cross virial, within the fallback’s truncation bound and measured temperatures.

Returns:

tuple of Comparison: In the datasets’ order.

optmat.gas.mixture_validation.fallback_results()[source]#

Return each pair’s fallback qualification against the measured densities.

Returns:

dict: Pair (sorted) to its result; pairs without density data are absent.

optmat.gas.mixture_validation.pair_results()[source]#

Return each compared pair’s multi-fluid qualification under TC-778’s rule.

Returns:

dict: Pair (sorted) to its result.