Releases: ClapeyronThermo/Clapeyron.jl
Releases · ClapeyronThermo/Clapeyron.jl
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 inAssocOptions
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)
Closed issues:
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
v0.4.6
Bug fixes
fixed bug on Michelsen TP flash introduced in the last release.
v0.4.5
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 withStructGroupParam
.
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
inrachfordrice
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 returnsVl
andVv
(in[m^3]
) instead oflog10(Vl)
andlog10(Vv)
.- in databases,
segment
is used instead ofm
- in databases,
Vc
is used instead ofvc
- in databases,
Pc
is used instead ofpc
- in databases,
acentricfactor
is used instead ofw
v0.3.12
new features
- new EoS: RKPR (
RKPR
) - new functions:
cross_second_virial
andequivol_cross_second_virial
, to calculate B12, at specified z conditions, or by setting equivolumetric mixing. - cubic EoS now support
recombine!
PenelouxTranslation
andRackettTranslation
now cache their results, resulting in a speed up when using volume translated EoS.Clapeyron.cite
now accepts the optional argumentout
, that can bedoi
(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.