* Add refrigerant mixture models (Bell-JPCRD-2022/2023) and update R-1234yf EOS
Pure fluid:
- Replace Richter-JCED-2011 with Lemmon-Akasaka 2022 (Int. J. Thermophys. 43:119)
as EOS[0] for R-1234yf; retain Richter as EOS[1]
- Ttriple updated from 220.0 K to 121.6 K; pc=3384400 Pa; rhoc=4180 mol/m3
- All 16 Table 7 check values pass to 5+ significant figures
- ASHRAE enthalpy reference state correct: h_L(0C)=200 kJ/kg
- Saturation consistent from 150 K to 360 K (L/V pressure equality)
- SUPERANCILLARY omitted pending fastchebpure fix; CoolProp uses the
Table 2 ancillary equations (pS, rhoL, rhoV) as initial guesses
Mixture departure functions (8 new, type=Exponential):
- Bell-JPCRD-2022: R1234yf-R134a, R1234yf-R1234ze(E), R134a-R1234ze(E)
- Bell-JPCRD-2023: R32-R1234yf, R32-R1234ze(E), R1234yf-R152a,
R125-R1234yf, R1234ze(E)-R227ea
Binary pair parameters (5 updated, 3 new):
- Updated R1234yf/R134a, R32/R1234yf, R32/R1234ze(E),
R125/R1234yf, R1234yf/R152a (replacing Akasaka-FPE-2013
and Bell-JCED-2016 interim models with final fits)
- Added R1234yf/R1234ze(E), R134a/R1234ze(E), R1234ze(E)/R227ea
BibTeX entries added: Bell-JPCRD-2022, Bell-JPCRD-2023, Lemmon-IJT-2022
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Add C++ check value tests for Lemmon-IJT-2022 and Bell-JPCRD-2022/2023
- Table 7 from Lemmon & Akasaka (2022): 6 state points for R1234yf
covering ideal-gas, gas, compressed liquid, and near-critical
- Fixed-point constants: Tc, pc, rhoc, Ttriple
- Table XI from Bell (2022): alphar check values for three R1234yf-based
binary pairs (R1234yf/R1234zeE, R1234yf/R134a, R134a/R1234zeE)
- Table XIII from Bell (2023): alphar check values for five mixture pairs
(R32/R1234yf, R32/R1234zeE, R125/R1234yf, R1234yf/R152a, R1234zeE/R227ea)
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Add mixture departure functions and binary pair parameters
Bell-JPCRD-2022 (DOI 10.1063/5.0083545):
- 3 new departure functions: R1234yf-R134a, R1234yf-R1234ze(E), R134a-R1234ze(E)
- 3 new/updated binary pairs
Bell-JPCRD-2023 (DOI 10.1063/5.0124188):
- 5 new departure functions: R32-R1234yf, R32-R1234ze(E), R1234yf-R152a,
R125-R1234yf, R1234ze(E)-R227ea
- 5 new/updated binary pairs (supersedes Bell-JCED-2016 interim models)
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add superancillary equations to R1234yf EOS
Builds Chebyshev superancillary for R1234yf covering the full
saturation curve from Ttriple (121.6 K) to near-critical (66
intervals). Also adds missing 'description' fields to the ANCILLARIES
block (required by the teqp ancillary loader).
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(mixtures): correct betaT ordering for R1234zeE pairs; add inverted-order tests
The Bell-JPCRD-2022 JSON entries for R1234yf+R1234zeE and R134a+R1234zeE
had CAS1=R1234zeE (alphabetically first), causing no swap on load. When
the mixture was constructed with the other component first CoolProp's
MixtureParameters swap logic inverted betaT a second time, yielding the
wrong reducing temperature.
Fix: swap CAS1/CAS2 so that CAS1 is alphabetically later for both pairs,
triggering a swap-on-load that pre-inverts betaT at full double precision.
The swap-on-use then recovers the exact paper value with no rounding error.
The original paper betaT/betaV values are restored in the JSON.
Also enable DmolarT_INPUTS on mixture backends in DHSU_T_flash so the
alphar check-value tests can call update(DmolarT_INPUTS, ...) on a mixture
AbstractState without throwing.
Test updates:
- Bell-JPCRD-2022 Table XI check values for R1234yf-containing pairs
updated to the final Lemmon-IJT-2022 EOS (pre-pub EOS used in paper
differs by ~0.4%); tolerance tightened from 1e-6 to 1e-10 throughout.
- Three new inverted-component-order sections check the same tabulated
alphar values as the forward-order tests, verifying that the GERG
reducing function symmetry (swap components + reciprocal beta = same
result) is preserved by the CAS-ordering fix.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* docs(tests): clarify that R1234yf EOS change drives the Table XI value updates
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* chore: bump fastchebpure pin to 2026.04.18 for R1234yf superancillary data
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(tests): specify phase in mixture DmolarT tests; revert FlashRoutines workaround
Mixture tests that call update(DmolarT_INPUTS, ...) must call specify_phase()
first so DHSU_T_flash uses the imposed-phase path rather than hitting the
NotImplementedError. Reverts the iDmolar special-case added to the mixture
else-branch of DHSU_T_flash.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---------
Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add Chlorine (Cl2) fundamental equation of state
Implements the EOS from Thol, Herrig, Span, Lemmon (AIChE J. 67, e17326,
2021, DOI: 10.1002/aic.17326) for chlorine (CAS 7782-50-5).
- 10-term polynomial/exponential residual + 5-term Gaussian bell-shaped
- Ideal gas: diatomic (2.5) + 3 Planck-Einstein terms (800/3000/8200 K)
- NBP reference state (h=0, s=0 at saturated liquid, 101325 Pa)
- Saturation ancillaries: pS, rhoL, rhoV from REFPROP coefficients
- Valid range: 172.17 K to 525 K, up to 20 MPa
- Adds BibTeX entry Thol-AICHE-2021
Closes#2714
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add superancillary equations to Chlorine EOS
Builds Chebyshev superancillary for Cl2 covering the full saturation
curve from Ttriple (172.17 K) to near-critical (416.865 K, 61
intervals). Errors away from the critical region are at machine-
precision level (~1e-13 %).
The fastchebpure builder was also patched to prune near-critical
intervals where the pressure Chebyshev expansion becomes non-monotone
due to ill-conditioned VLE convergence at very small Theta; 3 such
intervals were removed for Chlorine (Theta ~ 2.3e-7).
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Bump fastchebpure release to 2026.04.16 to fix docs CI failures
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---------
Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
* Expansions are fully wrapped, looking good. Next step is the set of expansions that is the 1D approximation
* Get 1D approx working via cython
* Count solutions
* SuperAncillary class is working
>1000x speedup for water
Time for C++!
* Superancillaries are working!
In C++, speedup is more than 2000x. In Python, more like 150x because of Python <-> C++ overhead
* Add pmax check for PQ superancillary calls
* Update tests
* Allow T limits to be obtained
* Implement get_fluid_parameter_double for getting superanc value
* Add tests for getting parameters from superanc
* Script for testing superancillaries for sphinx
* Microoptimizations; don't help speed
The limiting factor remains the clear function, which takes about 30 ns
* Add R125 superancillary
* Use the release from fastchebpure for the files
* Drop a .gitignore in the unzipped folder
* Update superancillary injection script
* Turn on superancillaries by default
* Missing header
* Many int conversions in superancillary
* Another int cast
* More annoying solution for boost iter max
* Fix warnings
* One more warning
* Clear up the calculation of rho
* Update docs_docker-build.yml
Use arm64 since the containers were built on mac
* Superfluous ;
* Update backend.py
* Get the critical points working for superancillaries
* Fix wrapping changes of xmin&xmax methods
* squelch warnings
* Version 0 of jupyter notebook for docs
* Try to add the notebook to the docs
* Add jupyter notebook for superancillary
* Lots of updates to superancillary notebook
* More updates to docs
* Skip pseudo-pure for superancillary docs
* Fix output of superancillary figures
* Add superancillary plots to docs for the page for each fluid
* Make a placeholder figure for fluids without superancillary
* Add superancillary plots to task list
* Bump to release fixing m-xylene
* Relax the location of the REFPROP stuff
* Change default name for R-1336mzz(E)
* No need for figures to be so large
* Don't need REFPROP setting
* Bump to fastchebpure release with methanol
* Benchmark caching options
* Benchmark more granularly
* Add the fast methods to public API for HEOS class
* Back to memset - can memset with 0 but no other value
* Fix how caching is managed in Helmholtz class
* Close to final implementation
Perhaps a tiny bit more optimization possible?
* Update function name
* Make message more accurate
* Fix init order
* Expose update_QT_pure_superanc to Python
* Fix when _reducing is set for pures
* Fix the post_update
* Indent
* Notebook
* Notebook
* Make ln(p) construction lazy
Only really matters for debug builds
* Also make reference non-const
* Inject superancillary for methanol
* Make the superancillary loading entirely lazy in debug
* Fix PH bug for Nitrogen
Closes#2470
* Force the clear to be called on SatL and SatV
To invalidate them at start
* Default is non-lazy superancillary loading
* Add CMake option to have lazy-loading superancillaries [skip ci]
Not a good idea unless doing very narrow testing
* Catch singular explosions in saturation_PHSU_pure
Sometimes, the Akasaka solver has issues. This is usually caught and
then it is retried with a new omega. However, sometimes it goes bad
because the J matrix is singular, and this is not caught because the
error is not recalculated.
This commit recalculates the error term to prevent a bad result.
* Add comment to explain error check in saturation_PHSU_pure
* Add extra update check after saturation_PHSU_pure
During saturated PHSU flash calculations, SatL and SatV states have an
imposed phase. This is good for stability, but there is a small chance
that they can both up up with a matching third variable (e.g.,
pressure) that is not actually at the saturation point. This commit
forces a final DT update without this requirement. If an actual solution
has been found, the the error term will still be small. If not, then we
throw an exception and try again.
This continues work on #2245.
* Ensure that saturated phase is specified
In saturation_PHSU_pure, we unspecify the phase of SatL and SatV to
perform a final check. However, for any future updates, these states
*must* be set with specified phase. This commit ensures that no matter
what happens (exception, etc.) the phase is always specified again.
* Revert "Ensure that saturated phase is specified"
This reverts commit c6b650b861.
The commit caused potential recursive lookups and did not solve the
issue at hand.
* Update the ammonio saturated rhoV ancillary
The rhoV ancillary gave somewhat wrong results. This commit provides a
closer fit that prevents errors downstream.
* Add EOS JSON for R1336mzz(E) from Akasaka-IJT-2023.
* Add BibTeX entry for Akasaka-IJT-2023.
* Add BibTeX_EOS label in R1336mzz(E).json.
* Update R1336mzz(E).json
Fix the triple point liquid density, without it, VLE calculations fail
---------
Co-authored-by: Ian Bell <ian.h.bell@gmail.com>
The rhoV auxilliary for n-Hexane had accidentally been set to use
reduced tau. This commit fixes the typo. This prevents bad guesses
for a number of property evaluations which use saturated states.
* Remove R1233zd(E) hL ancillary
The R1233zd(E) hL ancillary performs poorly. This can result in a
failure to converge when provided inputs (p/h) lie between the
ancillary saturation curve and the true saturation curve. Removing
the ancillary makes CoolProp fall back to a robust saturation
solver.
* Add 0.01 K cushion to Tmax in HSU_P_flash
Within HSU_P_flash, if an ancillary is used it can have a small
error. If the point of interest is near that saturation curve, this
error can prevent the solver from converging. Adding a 0.01 K margin
account for small ancillary errors and allow the solver to converge.
* Correct 0.01K cushion
The 0.01K adjustment should increase the potential range of the
solver. Previously, the minimum was increased, but it should be
decreased.
