Bug fixes

DETPFlash now returns results sorted by increasing molar volume (heavy liquid ->light liquid -> vapour) (fixes #151)

New Features

• New EoS: Ammonia2023, an Empiric EoS with a new term (https://doi.org/10.1063/5.0128269)
• Speed improvements on some Empiric EoS
• Estimation Framework: the method is now specified as a csv option instead of just the title.
• Estimation Framework: support for setting species to be estimated.

Bug fixes

• some references in the SAFTVRMie's csv were incorrect.
• recombine! now works with StructGroupParam.

Bug fixes

• incorrect indexing of sites when doing group-to-component transformation (e.g SAFTgammaMie) with more than one association site per molecule.
• better error handling when incorrect group types are assigned.

Bug Fixes

• Typo in assoc_translator field when creating assoc sites with groups that have multiple association groups.
• Correct initialization of β in rachfordrice

New Features

• New Clapeyron Parameter StructGroupParam, that stores groups, as well as it's bonds between them, used in heteronuclear GC approaches
• New EOS: structural SAFT-γ-Mie (structSAFTgammaMie)
• New EOS: heteronuclear GC-PC-SAFT (gcPCSAFT)
• in some limited cases, split_model can now differenciate between group and component parameters inside a model

New Features

• New estimation framework, to fit new model parameters from known data. at the moment of this release, it should support all SAFTs, Cubics, Activity models and models that don't require any special pre-computed cache.

• Base.transpose(model::EoSModel) is defined. now this is valid code:

T = 300:350
comp = ["water"]
models = [m(comp) for m in (PR,PCSAFT,SAFTVRMie)]
saturation_pressure.(transpose(models),T) #produces a 51×3 Matrix{Tuple{Float64, Float64, Float64}}:

Breaking Changes

• x0_sat_pure now returns Vl and Vv (in [m^3]) instead of log10(Vl) and log10(Vv).
• in databases, segment is used instead of m
• in databases, Vc is used instead of vc
• in databases, Pc is used instead of pc
• in databases, acentricfactor is used instead of w

new features

• new EoS: RKPR (RKPR)
• new functions: cross_second_virial and equivol_cross_second_virial, to calculate B12, at specified z conditions, or by setting equivolumetric mixing.
• cubic EoS now support recombine!
• PenelouxTranslation and RackettTranslation now cache their results, resulting in a speed up when using volume translated EoS.
• Clapeyron.cite now accepts the optional argument out, that can be doi (current default, DOI) or :bib (for BibTeX)

Bug fixes

• various bug fixes in SAFT-VRQ-Mie. the Hard sphere term now performs the non-additive mixing rule for the multicomponent case. initializations with integer values are fixed.

New features

• new EoS: PCSAFT with activity mixing rules (GEPCSAFT(components; activity)) (https://doi.org/10.1021/acs.iecr.2c03464)
• new EoS: UNIFAC-FV (UNIFACFV)
• new EoS UNIFAC-FV-poly (UNIFACFVPoly)
• getparams now supports inline csvs, custom locations and the ability to replace or swap out certain parameters, check getparams docs for more information
• new function: recombine! to recalculate combining and mixing rules after one parameter is modified. at the moment, SAFT and activity models have this defined.
• all quadratic mixing rules have an implace version (sigma_LorentzBerthelot(sigma,zeta) -> sigma_LorentzBerthelot!(sigma,zeta))
• AssocParam has getindex/setindex! methods defined.
• GroupParam has a new field, grouptype, to differenciate group parametrizations

Deprecations

• icomponents was removed, use Clapeyron.@comps or 1:length(model) instead
• PairParam.diagvalues was removed, use Clapeyron.diagvalues(param) instead

New features

• dew_pressure and dew_temperature can now by calculated with ActivityModels. options available can be passed via the new methods ActivityBubblePressure, ActivityBubblwTemperature, ActivityDewPressure, ActivityDewTemperature. helmholtz-based models also support solving bubble_pressure and dew_pressure using those methods (http://dx.doi.org/10.1021/acs.iecr.1c03800).
• There is support for γ-ϕ equilibria on bubble_pressure and dew_pressure with activity models, that is:, solving yᵢϕᵢp = γᵢp₀ᵢϕ₀ᵢ𝒫ᵢ
• New Correlation models: LeeKeslerSat, DIPPR101Sat for saturation pressure and temperature, COSTALD, RackettLiquid,DIPPR105Liquid, for saturated liquid volume.
• New models: Second Virial models (AbbottVirial,TsonopoulosVirial and EoSVirial2)
• New model: CompositeModel, used to hold saturation, liquid and vapor correlations. For example, instantiating an Activity Model, that uses Peng-Robinson for a gas model, DIPPR 101 for saturation and COSTALD for liquid volume, with a wilson activity coefficient, can be written as:

  julia> com = CompositeModel(["water","methanol"],liquid = COSTALD,saturation = DIPPR101Sat,gas = PR)
  Composite Model:
  Gas Model: PR{BasicIdeal, PRAlpha, NoTranslation, vdW1fRule}("water", "methanol")
  Liquid Model: COSTALD("water", "methanol")
  Saturation Model: DIPPR101Sat("water", "methanol")
  
  # Wilson activity model, using the composite model as the pure model
  julia> model = Wilson(["water","methanol"],puremodel = com) 
  Wilson{CompositeModel{PR{BasicIdeal, PRAlpha, NoTranslation, vdW1fRule}, COSTALD, Nothing, DIPPR101Sat, Nothing}} with 2 components:       
  "water"
  "methanol"
  Contains parameters: g, Tc, Pc, ZRA, Mw
  

• Improved initial points for bubble_temperature and dew_temperature.
• MichelsenTPFlash no uses an accelerated successive substitution method.

Bug fixes

• cross-association weren't counted in some cases.
• incorrect initialization on FugBubbleTemperature
• Clapeyron.lnϕ uses the specialized algorithm for volume instead of the general one.

New features

• New combining rules that are done at model creation time instead of runtime: :cr1 and :esd/elliott. the old elliott combining rule was renamed to elliott_runtime (it is only used on PharmaPCSAFT, where is required)

Bug fixes

• crit_pure on CPA was failing (#112, #113)
• error on bubble/dew pressure/temperature when using the v0 starting point (#113)
• crit_pure was slower than expected on julia 1.8
• add error path on SingleParam when all data is missing

New features

• bubble_pressure, bubble_temperature, dew_pressure, and dew_temperature can now support custom methods. (subtyping BubblePointMethod or DewPointMethod). the default methods are now named ChemPotBubblePressure, ChemPotBubbleTemperature,ChemPotDewPressure,ChemPotDewTemperature. you can provide some or all necessary initial conditions to those new methods:

  res = bubble_pressure(model,T,x,ChemPotBubblePressure(;y0;p0;vol0))
  

• New bubble/dew methods based on isofugacity conditions: FugtBubblePressure, FugBubbleTemperature,FugDewPressure,FugtDewTemperature.

• All bubble methods now support leaving some components out of the bubble phase,via the nonvolatiles keyword, supported by all available bubble solvers. similarly, all dew methods support the noncondensables keyword to leave some components out of the dew phase.

• MichelsenTPFlash can support both nonvolatiles and noncondensables.

• SingleParam and PairParam support indexing and broadcasting. PairParam has a modified indexing scheme, where param[i] will return the diagonal elements, param[i,j] will return off-diagonal elements. setindex! on PairParam is symmetric by default, that is, param[i,j] = k will also set param[j,i]. you can opt out of this by doing param[i,j,false] = k

• New function: diagvalues, for obtaining a vector view of the diagonal elements of a Pair or Single Parameter.

• New functions: VT_gibbs_free_energy_res and VT_helmholtz_free_energy_res

• New saturation method: saturation_temperature(model,p,::SuperAncSaturation)

• index_reduction(model,x::AbstractVector{Bool}) will return a reduced model, according to the true values of the vector x. Passing another vector will perform the index reduction based on non-empty values, as usual.

• Initial (and optional) support for solid phase volume solving, via x0_volume_solid

• New EoS (experimental): AnalyticalSLV, that supports solid, liquid and vapour phases in one continous helmholtz functional.

• the database parser is faster and has better verbose reporting.

• SAFTVRMie and SAFTGammaMie should be a little faster on single component evaluations

Bug Fixes

• activity_coefficient and fugacity_coefficient now works with SVector #104
• there was a bug on calculating the length of GC models that went under split_model

Deprecations

• model.params.param.diagvalues is not longer used in the codebase and it will be removed at the next breaking version. use diagvalues(model.params.param) or model.params.param[i] instead.

• model.icomponents is not longer used in the codebase and it will be removed at the next breaking version. 1:length(model) or Clapeyron.@comps instead.

New features

• You can now define custom saturation (temperature or pressure) solvers, via subtyping SaturationMethod. The default solver is now named ChemPotVSaturation.
• New methods for saturation pressure: IsoFugacitySaturation, ChemPotDensitySaturation, SuperAncSaturation (for cubics)
• All saturation methods support passing the crit keyword, to allow using precomputed critical points.
• All saturation methods that use a non linear solver support passing convergence options.
• The default solver for saturation_temperature was changed (now named AntoineSaturation). The new model is much faster and with a similar reliability. the old one is available via ClapeyronSaturation.
• New method for TP-Flash: MichelsenTPFlash
• New function: tpd, that tries to find all negative tangent plane distances
• New function: lle_init, that tries to find good LLE starting points, via tpd
• New function: x0_saturation_temperature(model,p), that returns starting points for saturation_temperature.
• New function: x0_psat(model,p), that returns starting points for IsoFugacitySaturation.
• New function: antoine_coef for reduced antoine coefficients. used to accelerate initial points, if available.
• New function: cite(model) returns all references used in the evaluation of a model.
• bubble_temperature, dew_temperature, lle_temperature, azeotrope_temperature and vlle_temperature methods now iterate directly over the extended-with-temperature non linear system that their pressure cointerparts.
• Cubics were revamped and generalized even more. those changes opened the way to introduce more non-standard cubics, all while being compatible with the initial guess procedures, advanced mixing rules and other Clapeyron optimizations for cubics.
• New cubic EoS: Clausius
• New cubic EoS: Berthelot
• New cubic EoS: Patel-Teja (PatelTeja)
• New cubic EoS: Patel-Teja-Valderrama (PatelTeja)
• New cubic EoS: Kumar-Upadhyay two parameter EoS (KU)
• New mixing rule: Modified Wong-Sandler (ModWS)
• SoaveAlpha now works with vdW and PR (returning the same value of PRAlpha)
• New EoS: Perturbed, truncated and shifted LJ EoS (PeTS)
• SPUNG is now a constructor for the new ECS model.
• volume now accepts a vol0 initial point.
• PCSAFT should be a little bit faster for single component cases

New Features

• ZeroResidual model (a_res = 0)

Bug fixes

• HVRule uses the original rule instead of the modified one.
• ismissingvalues is preserved when a combining rule is applied. this allows us to track inputed parameters vs calculated ones.

In particular, this release is the one used in the Clapeyron.jl paper. and it's results should be reproducible by locking the version to v0.3.6.

Clapeyron v0.3.5

Diff since v0.3.4

New Features

• new functions: VT_mass_density, VT_mol_density
• vdW, RK and PR models and variants use now ABCubicParam. vdWParam, RKParam and PRParam are now just aliases to ABCubicParam.
• Roots.jl updated to 2.0

Fixes

• fixes to UNIFAC models
• fixes to split_model on groups

Clapeyron v0.3.4

Diff since v0.3.3

New Features

• New EoS: Enhanced Predictive Peng Robinson 1978 (2022) (EPPR78)
• New EoS: Quantum Corrected Peng Robinson (2022) (QCPR)
• New EoS: Modified PCSAFT with T-dependent σ for water (passing water08) and k0 + k1T mixing rule (pharmaPCSAFT).
• New function: index_reduction(model,z) that removes components with compositions near zero. useful to reduce the dimensionality on multicomponent solvers.
• New function: isstable(model,V,T,z) to check for stability at the input conditions.
• New function: gibbs_duhem(model,V,T,z) to check if the Gibbs-Duhem relations holds for the input model at the specified conditions.
• New function: kij_mix and pair_mix for arbitrary pair combining rules
• volume solver can now perform aditional stability checks by passing phase = :stable, before only mechanical stability checks were done.
• association solver supports Elliot rule for combining rules, passed via assoc_options(combining = :elliott)
• association solver supports dense association matrix, passed via assoc_options(combining = :dense_nocombining)
• Faster crit_pure, saturation_pressure
• Faster GERG2008 and EOS_LNG
• some cubic α-functions are faster for single component models
• improved initial saturation point for cubics
• CPA and sCPA now accept AssocOptions
• new mixing SLKRule for SanchesLacombe
• easier constructors for some empty models: NoTranslation() instead of NoTranslation(NoTranslationParam())

Error fixes

• GC models can now be splitted in arbitrary component subsets
• absolutetolerance fields removed from almost all EoS (except COSMO models)
• second_virial_coefficient now works with SanchezLacombe
• some starting points for softSAFT (original) and BACKSAFT were wrong. ``softSAFT2016` was not affected.
• volume_compress now accepts integer pressures, they are converted internally.
• volume for cubics now propagates the pressure type

Closed issues:

• The log in ahc (#24)
• Wrong functions in example notebooks (#43)

Merged pull requests:

• Add chemical stability check (#72) (@lucpaoli)
• Index reduction (#76) (@longemen3000)
• pharmaPCSAFT and combining rules (#77) (@longemen3000)
• QCPR and EPPR78 (#81) (@pw0908)

Clapeyron v0.3.3

Diff since v0.3.2

New Features

• gibbs_solvation(model,T) : For calculation of the solvation energy in a binary model
• speed up for activity coefficients and excess gibbs free energies for NRTL, Wilson, UNIQUAC and UNIFAC
• new EoS model: softSAFT2016, that uses the LJ helmholtz energy from thol et al. (2016)
• new utility function: correct_composition_derivative, that returns ∑xᵢμᵢ - G. it should be zero or near zero for correctly written models.

Error Fixes

• fix error in parameters for softSAFT
• fix errors in use of units. tests added.
• fix error on isobaric expansivity.

Merged pull requests:

• CompatHelper: bump compat for FillArrays to 0.13, (keep existing compat) (#68) (@github-actions[bot])
• add nitrous oxide molar mass (#69) (@lucpaoli)

Clapeyron v0.3.2

Diff since v0.3.1

• fixes in volume solver
• fixes in initial guesses for MultiFuidModel and CPA
• all multicomponent solvers now accept an initial guess

Closed issues:

• VLE/VLLLE (#67)

Clapeyron v0.3.1

Diff since v0.3.0

Model fixes;

• WSRule
• MonomerIdeal
  new functions:
  assoc_site_matrix(model::Union{SAFTModel,CPAModel},V,T,z) to instantiate the association matrix
  ReidIdeal(model::JacobianIdeal) to obtain a Reid ideal model from a Joback Ideal model
  faster crit_pure on cubics

Merged pull requests:

• Update Electrolyte Branch (#59) (@pw0908)
• Merging Documentation Modifications (#60) (@pw0908)
• GERG rewrite (#61) (@longemen3000)
• made PR autodiffable, like RK (#64) (@TJP-Karpowski)
• Docs, Assoc Matrix (#66) (@longemen3000)

Clapeyron v0.3.0

Diff since v0.2.9

• Differential Evolution and Rachford-Rice Tp-flash algorithms have been implemented
• AssocOptions has been added to all SAFT equations
• Further speed-up to cubics
• sat_pure has been renamed saturation_pressure
• Numerous new multi-component VLE functions have been added (dew_pressure, bubble_temperature, VLLE_temperature etc.)
• New models: Full CPA, sCPA and ogUNIFAC

Closed issues:

• better association handling (#54)

Merged pull requests:

• Add tp_flash & example notebook (#56) (@denbigh)
• Assoc options (#57) (@longemen3000)
• CompatHelper: add new compat entry for Metaheuristics at version 3, (keep existing compat) (#58) (@github-actions[bot])

Clapeyron v0.2.9

Diff since v0.2.8

• faster cubic mixing
• new ParamTable function to create Clapeyron tables from any Tables.jl compatible structure.

Merged pull requests:

• Cubic (mixing) optimization (#55) (@longemen3000)