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)

Diff since v0.4.7

Closed issues:

• Missing type when adding custom model (#154)
• Module reference in @registermodel (#157)

Merged pull requests:

• allow passing a NamedTuple to userlocations kwarg (#156) (@longemen3000)
• Some docs for the u and w vectors for Gauss-Laguerre (#159) (@ianhbell)

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.