v0.5.11

New Features

Support for reference states. A reference state is a point in V-T space where H = H₀ and S = S₀. Setting those have uses in Reaction equilibria and when comparing between different models.In particular, Reference states are stored in a ReferenceState <: ClapeyronParam in the ideal model parameters. The BasicIdeal model is, intentionally, the only ideal model in Clapeyron that does not have this struct and, as a consequence, it is not able to set reference states.
Support for superancillaries via EoSSuperancillaries.jl. When the package is loaded, initial saturation points for cubics and PCSAFT are overloaded to use superancillary evaluations instead of the general x0_sat_pure function. in the case of PCSAFT models, it also speeds up the evaluation of crit_pure.
New EoS: EOS-CG (2021) (EOS_CG), a reference model for humid gases and CCS mixtures.
New EoS: Lee-Kesler-Plöcker (LKP)
New EoS: Shomate ideal model (ShomateIdeal)
database: PCPSAFT,gcPCSAFT and gcPCPSAFT are updated to use the values of Rehner (2023).
new functions: helmholtz_free_energy_res,gibbs_free_energy_res,internal_energy_res, enthalpy_res
database: ReidIdeal now uses the poling coefficients by default.
database: JobackIdeal has support for more common group fragments used in gcPCSAFT.
melting_temperature, sublimation_temperature does not allocate anymore. Note that the function can still allocate if the EoS model itself allocates.

bug fixes

Incorrect value for CPA with water (#256)
Bug in SAFT-VR-SW (#165)
Bug in CP-PC-SAFT

v0.5.10

New Features

Association models don't allocate anymore in the case of a single association site pair.
saturation_pressure(model,T) (ChemPotVSaturation,IsoFugacitySaturation) does not allocate if the calculation does not require a critical point calculation. Note that the function can still allocate if the EoS model itself allocates. the same optimizations were applied to saturation_temperature (AntoineSaturation,ClapeyronSaturation), sublimation_pressure and melting_pressure.
Bulk properties now accept a vol0 initial point for the volume solver.
SAFT-VR-Mie uses a divided approach for calculating d: if θ = ℂ*ϵᵢ/T > 1, then it uses a 10-point gauss-laguerre integrator. Otherwise, the Assen method of finding a cut point and integrating the rest is used. A description of the method is found here: https://teqp.readthedocs.io/en/latest/models/SAFT-VR-Mie.html. the cut allows for better accuracy at higher reduced temperatures.

Bug fixes

Peng-Robinson now uses more accurate Ωa and Ωb values
CPA/sCPA now uses SI units as input.

v0.5.9

New Features

New EoS: Solid SAFT-VR Mie (SAFTVRSMie)
New EoS: Solid soft-SAFT (solidsoftSAFT)
New property: sublimation pressure. sublimation_pressure(model::CompositeModel,T)
New property: melting pressure. melting_pressure(model::CompositeModel,T)
New property: sublimation temperature. sublimation_temperature(model::CompositeModel,p)
New property: melting temperature. melting_temperature(model::CompositeModel,p)
New property: triple point. triple_point(model::CompositeModel)
CompositeModel was revamped to support more general equilibria. in particular it will be used to represent equilibria with Activity Models along with with Real Gases. As a result of these enhancements, CompositeModel now supports bubble_pressure,bubble_temperature,dew_pressure, and dew_temperature.
DETPFlash supports LLE equilibria with activity models
Bulk properties now accept a vol0 initial point for the volume solver.

Bug fixes

SAFTVRMie was allocating excesively because of unbound type parameter.
typos in pharmaPCSAFT
SanchezLacombe didn't set k correctly when passed as userlocations
CPA, SAFT equation of state and other EoS that implement association,don't need to specify bondvol and epsilon_assoc, when using non-associating species.
correct implementation of lb_volume for CPPCSAFT
better implementation of lb_volume for pharmaPCSAFT

v0.5.8

New Features

Base.getindex and Base.setindex with SingleParam, PairParam and AssocParam now works with strings. the strings are compared with the components (or groups) stored in each param. in particular AssocParam allows set/get index methods if you pass a Tuple{String,String}:

julia> model = PPCSAFT(["water","ethanol"],assoc_options = AssocOptions(combining = :esd))
PPCSAFT{BasicIdeal} with 2 components:
 "water"
 "ethanol"
Contains parameters: Mw, segment, sigma, epsilon, dipole, dipole2, epsilon_assoc, bondvol

julia> model.params.bondvol[("water","a"),("water","b")]
0.35319

julia> model.params.bondvol[("water","a"),("water","b")] = 0.36
0.36

julia> model.params.bondvol[("water","a"),("water","b")]
0.36

PCPSAFT is defined (alias for PPCSAFT)
New EOS: Critical-point based PC-SAFT CPPCSAFT (https://doi.org/10.1021/ie502633e)
Experimental: new get_k/get_l/set_k!/set_l! defined for cubics

Bug Fixes

bug in ether and aldehyde parameters in UNIFAC (#225)
more strict checks for saturation temperature and better initial point.

v0.5.7

New Features

New EoS: Polar PCSAFT with Quadrupolar interactions (QPPCSAFT)
New EoS: Group-Contribution simplified PC-SAFT (gcsPCSAFT)
New EoS: Group-Contribution homosegmented polar PC-SAFT (gcPPCSAFT)
Unitful.jl support has been moved into an extension.
MultiComponentFlash.jl support via extension: you can pass model::EoSModel to MultiComponentFlash.flash_2ph. there is also a new MCFlashJL method that calls flash_2ph using the Clapeyron.tp_flash interface.
custom types can be passed to the userlocations keyword argument, defining Clapeyron.can_nt(::datatype) = true and Clapeyron.to_nt(x::datatype)::Union{AbstractDict,NamedTuple}

Bug Fixes

bug in pharmaPCSAFT mixing rules

v0.5.6

New Features

Clapeyron.diagvalues now accepts x::Number (returning the same number)

Bug Fixes

more flexible sites parser (#214). Before, some site names where hardcoded.

v0.5.5

New Features

Polar PC-SAFT now uses the Esper et al. (2023) parameters.

Bug Fixes

added promotion of types for solid solvers and pharmaPCSAFT (#212)

v0.5.4

New Features

New Function: export_model, that allows exporting a current clapeyron model into a series of csv files.
Metaheuristics.jl extension to allow passing a Clapeyron.Estimator to Metaheuristics.optimize (optimize(f,estimator,method))
Clapeyron.Estimator now has a objective_form field.

v0.5.3

New Features

Databases were standardized according to CAS. almost all components present in Clapeyron.jl databases are present in @DB/properties/identifiers.csv.
COSMOSAC-2002 (COSMOSAC02),COSMOSAC-2010 (COSMOSAC10) and COSMOSAC-dispersion (COSMOSACdsp) can now read files from the NIST database found at https://github.com/usnistgov/COSMOSAC . to use those parameters, pass the keyword use_nist_database = true
New model: doubly association perturbation theory (DAPT)
New model: PCSAFT with association dependent hard sphere diameter (ADPCSAFT)
New model: translated-and-consistent Peng-Robinson (tcPR)
New model: translated-and-consistent Peng-Robinson, with Wilson and gE-res mixing rule (tcPRW)
New model: translated-and-consistent Redlich-Kwong (tcRK)
New Mixing Rule: residual (excess) gibbs energy mixing rule (gErRule)
New model: consistent PR - Twu (cPR)
New alpha function: Twu-88 (Twu88Alpha)
New alpha function: soave-2019 (Soave2019Alpha)
DETPFlash now supports the equilibrium = :lle option, to only find liquid phases.

v0.5.2

New Features

Support for solid models (Clapeyron.sle_solubility, Clapeyron.slle_solubility and Clapeyron.eutectic_point).

Bug fixes

eltype(::SAFTVRMieParam) is defined.

v0.5.1

New Features

Experimental support models with diferent types of parameters (that aren't Float64). This allows, among other things, creating models that have uncertainty in their parameters, and track that uncertainty across property calculations. PCSAFT and SAFTVRMie support this. (uncertainty support via Measurements.jl + ForwardDiffOverMeasurements.jl for autodiff rules)
Models built automatically via the @newmodel, @newmodelgc and newmodelsingle macros now allow to pass single components as a string (PR("water")). There is also more compatibility with Group Contribution models PCSAFT(["water" => ["H2O"=>1]],idealmodel = WalkerIdeal).
minor inprovement on x0_sat_pure when the model cannot provide a virial coefficient.

v0.5.0

New Features

rework of @newmodel, @newmodelgc and newmodelsingle macros. Now they also define the outer constructor. for a simple EoS that does not require transformation of parameters, you can now do:

@newmodel MyModel EoSModel MyModelParam
#define locations for your model, relative to the current database location
Clapeyron.default_locations(::Type{MyModel}) = ["models/mymodel"]
#define references
Clapeyron.default_references(::Type{MyModel}) = ["TODO"]

new macro @newmodelsingleton, that defines "singleton" EoSModels.
Rework of MultiParameter EoS. there are two new EoSModels that represent Empiric, Multiparameter EoS:
- SingleFluid: for single component fluids
- MultiFluid: for multicomponent fluids, with specific mixing and departure rules SingleFluid and MultiFluid constructors are capable of parsing CoolProp JSON single component files. furthermore, you can use the available CoolProp single fluid library by just importing CoolProp into the current working enviroment (using CoolProp).
Cubic models that have an alpha dependent of the acentric factor, can be built by passing acentricfactor directly to userlocations, instead of alpha_userlocations (#188)
New Function: RGas(model) and Rgas(), that gives the value of the gas constant used by the model. defaults to Clapeyron.R̄ = 8.31446261815324
New model: HelmAct, to use multiparameter EoS + activity coefficient models as the departure.
New model: XiangDeiters
New model: TholLJ (used in LJRef)
New model: EmpiricIdeal, the ideal part of a multiparameter model, to be used in conjuction with other EoS
New model: AlyLeeIdeal
New model: CPLNGEstIdeal (http://dx.doi.org/10.1016/j.jngse.2014.04.011)
CSVs allow defining a sep keyword in the inline CSV options:

Clapeyron Database File
my parameters [csvtype = like, sep = ;]
species,Mw
1,3,5,7-CYCLOOCTATETRAENE;156.22368

Breaking changes

IAPWS95, PropaneRef, Ammonia2023 are now of type SingleFluid{EmpiricAncillary}.
GERG2008, EOS-LNG are now of type MultiFluid{EmpiricAncillary,AsymmetricMixing,EmpiricDeparture}
@newmodel macros don't require defining external constructors anymore.
SpecialComp (used by pharmaPCSAFT) is now a ClapeyronParam instead of an EoSModel

v0.4.13

New Features

(Experimental) Initial Symbolics.jl support for bulk properties on EoSModel. In particular, all Activity models, cubic models, SAFT models without association, and empiric models are supported. for example, this is now supported:

@variables y(..)[1:4], n(..)[1:4]
mixture = UNIFAC(["water","ethanol","methanol","1-propanol"])
moles = [n(t)[i] for i in 1:4] #Clapeyron accepts mole amounts, so it is not necessary to perform transformations to mole fractions
bc_l = y(t, 0.0) .~ activity_coefficient(mixture, 1.0, 298.15, moles)

Bug Fixes

automatic precompile is disabled in this version.

v0.4.12

New Features

@registermodel macro is now a no-op. custom models that have a components::Vector{String} automatically support the printing interface and if they have model.params.Mw, they support molecular weight calculations.
Cubic roots now use a real solver. this allows more stability and correctness in challenging EoS

v0.4.11

New Features

The package now performs precompilation (via PrecompileTools.jl) of some commonly used functions and EoSModels. this will add more time at the installation of the package, in exchange with decreased loading times each time Clapeyron is loaded in a new julia session. you can turn on/off the feature with Clapeyron.precompile_clapeyron!(setting::Bool) (recomended in the case of developing the library). due to how precompilation is done, it is only done from julia 1.9 onwards.
New EoS: NRTL with aspen paranetrization of τᵢⱼ : aspenNRTL
split_model should be a little bit faster, and will perform correct splitting of group association models that use get_group_idx.

Bug fixes

Combining rule for epsilon in SAFTgammaMie updated from √(ϵᵢ*ϵⱼ)*(σᵢ^3 * σⱼ^3)/σᵢⱼ^6 to √(ϵᵢ*ϵⱼ*(σᵢ^3 * σⱼ^3))/σᵢⱼ^3. the old behaviour can be obtained by passing the argument epsilon_mixing::Symbol to the model constructor. (#179)

v0.4.10

New Features

MichelsenTPFlash now supports activity models, it also supports CompositeModel if they don't reach the multidimensional optimizer. with that, all combinations of 2-phase TP-Flash are supported in the following way:
- Raoult: CompositeModel
- Raoult with gas fugacity: CompositeModel(components, gas = EoSModel)
- fugacity: any Helmholtz model
- Activity + ideal gas: Activity(components, puremodel = IdealModel)
- Activity + real gas: Activity(components, puremodel = EosModel) (ActivityModel(components) normally calls ActivityModel(components,puremodel = PR))
RRTPFlash now supports acceleration, non-condensables, non-volatiles, activity models and CompositeModel. (the same operations that MichelsenTPFlash supports.)
MichelsenTPFlash and RRTPFlash provide initial guesses for LLE equilibria. tp_flash(model,p,T,z,MichelsenTPFlash(equilibrium = :lle)) should suffice to calculate LLE flashes.
UNIFAC models should be faster.

v0.4.9

New Features

ideal_consistency(model,V,T,z) that checks if da0/dV + sum(z)/V is zero (or as close to zero as the Floating Point Format allows it.)
broadcasting on AssocParam is defined (bondvol .= 1e-10 .* bondvol .^3)

you can pass functions that build models instead of EoSModel types. for example, now you can do:

function myvdW(components;userlocations = String[],verbose = false)
    return vdW(components;userlocations = userlocations,verbose = verbose,alpha = SoaveAlpha)
end

model = Wilson(["water","ethanol"];puremodel=myvdW)

Bug Fixes

proper namespaces in @registermodel (#161)
fixed bug in MichelsenTPFlash when using non-volatiles and second_order = false
fixed bug when building UNIFACFVPoly

v0.4.8

New Features

you can pass a named tuple to userlocations and its variants to build a model directly from those parameters (#156). for example, with PCSAFT:

julia> model = PCSAFT(["a1"],userlocations = (;
        Mw = [1.],
        epsilon = [2.],
        sigma = [3.],
        segment = [4.],
        k = [0.0;;], #matrix
        n_H = [1],
        n_e = [1],
        epsilon_assoc = Dict((("a1","e"),("a1","H")) => 1000.),
        bondvol = Dict((("a1","e"),("a1","H")) => 0.001)))
PCSAFT{BasicIdeal} with 1 component:
 "a1"
Contains parameters: Mw, segment, sigma, epsilon, epsilon_assoc, bondvol

The dense option in AssocOptions is deprecated and it will be removed on 0.5.0. the sparse solver is not used anymore, the dense solver has performance advantages in all cases.

Bug Fixes

bug in @registermodel (#157)

v0.4.7

bug fixes

@newmodel,@newmodelsimple and@newmodelgc macros had a bug where some structs and types didn't have the proper namespace (#154)

v0.4.6

Bug fixes

fixed bug on Michelsen TP flash introduced in the last release.

v0.4.5

Bug fixes

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

v0.4.4

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.

v0.4.3

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.

v0.4.2

Bug Fixes

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

v0.4.1

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

v0.4.0

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

v0.3.12

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.

v0.3.11

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

v0.3.10

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.

v0.3.9

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

v0.3.8

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.

v0.3.7

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

v0.3.6

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.

v0.3.5

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

v0.3.4

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

v0.3.3

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.

v0.3.2

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

v0.3.1

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

v0.3.0

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

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v0.5.11

New Features

bug fixes

v0.5.10

New Features

Bug fixes

v0.5.9

New Features

Bug fixes

v0.5.8

New Features

Bug Fixes

v0.5.7

New Features

Bug Fixes

v0.5.6

New Features

Bug Fixes

v0.5.5

New Features

Bug Fixes

v0.5.4

New Features

v0.5.3

New Features

v0.5.2

New Features

Bug fixes

v0.5.1

New Features

v0.5.0

New Features

Breaking changes

v0.4.13

New Features

Bug Fixes

v0.4.12

New Features

v0.4.11

New Features

Bug fixes

v0.4.10

New Features

v0.4.9

New Features

Bug Fixes

v0.4.8

New Features

Bug Fixes

v0.4.7

bug fixes

v0.4.6

Bug fixes

v0.4.5

Bug fixes

v0.4.4

New Features

Bug fixes

v0.4.3

Bug fixes

v0.4.2

Bug Fixes

v0.4.1

New Features

v0.4.0

New Features

Breaking Changes

v0.3.12

new features

Bug fixes

v0.3.11

new features

Deprecations

v0.3.10