Clapeyron v0.6.27

Diff since v0.6.26

v0.6.27

New Features

• New potential EoS: Kolafa-Nezbeda LJ potential (KolafaNezbeda)
• New ideal EoS: GlennJL, that uses the NASA-Glenn coefficients provided by the package Glenn.jl
• Cubic solver: speed and stability improvements, the function cubic_poly (cubic polynomial in $Z$) was replaced by a routine that uses first a cubic polynomial in $\eta = \frac{b}{V}$ first, and then refines the result (with a polynomial in $V$ for liquid an a polynomial in $Z - 1$ for the gas branch) if the error between the objective pressure and the current pressure is above a threshold.
• Association: general mixing rules can now be implemented by using Clapeyron.ijab_mix(f,Δijab,Kij)/ Clapeyron.ijab_mix!(f,Δijab,Kij)
• Association: the following association mixing functions are now public API: bondvol_mix,epsilon_assoc_mix,dufal_mix, ijab_zero_mix. Inplace versions are also implemented ( !bondvol_mix,!epsilon_assoc_mix,!dufal_mix, !ijab_zero_mix).
• recombine!: speed improvements in the case of GC models and association models.
• Flash methods: speed and handling improvements to Tproperty/Pproperty.
• Flash methods: new utility functions: is_active_phase(result::FlashResult,i), each_active_phase_index(result::FlashResult), to filter inactive (zero fraction or invalid phases)
• Flash methods: new method, numphase(result::FlashResult,true), that returns the number of active phases.
• Flash methods: RRTPFlash and MichelsenTPFlash now return the unconverged K value in an indirect way (via the composition of the inactive phase).
• Flash methods: tp_flash2 is now marked as public.
• SAFTgammaMie: misc database improvements
• ogUNIFAC: misc database improvements
• Speed improvements in database loading

Merged pull requests:

• AD over PT properties with activity models and eos as pure model (#601) (@se-schmitt)
• fix #602 (#603) (@abcdvvvv)
• Fix bubble/dew chempot type instability (#605) (@abcdvvvv)
• Replace lnϕ with modified_lnϕ also in fallback (#606) (@se-schmitt)
• Fix type instability in pure saturation initialization (#607) (@abcdvvvv)
• Fix typo in Pproperty_pure() (#609) (@spinnau)
• Fix group name inconsistency for amides and sulfones (#610) (@spaghettikonfetti)
• Association structure improvements (#611) (@longemen3000)
• Misc improvements (#612) (@longemen3000)
• Add Kolafa-Nezbeda EOS (#614) (@se-schmitt)
• Reorder tests (#615) (@longemen3000)
• Glenn extension + test reordering (#616) (@longemen3000)
• Support for incipient phases in MichelsenTPFlash/ RRTPFlash and an API to handle incipient phases (#617) (@longemen3000)
• docs: fix typos and trim whitespace (#618) (@jeis4wpi)

Closed issues:

• AD propagation through core solvers with HANNA (#581)
• Problem with ClapeyronSymbolicsExt (#584)
• Severe first-call compile stall triggered by a small cyclopentane saturation/solve workflow (#587)
• Behavior of bubble_pressure changed for quasi-pure case (#602)
• tp_flash returns a duplicate zero-fraction phase for single-phase PR states, yielding unit K values (#608)