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Recent Releases of Clapeyron

Clapeyron - v0.6.15

Clapeyron v0.6.15

Diff since v0.6.14

v0.6.15

New Features

  • Cubics: cubic_ΔT returns complex numbers, this allows evaluating cubics with non-factorizable atraction polynomials.
  • New EoS: Yang-Frocsher-Richter Cubic (YFR)
  • Symbolics.jl extension: support for residual properties
  • Speed improvements in Tproperty, Pproperty,and chemical-potential based bubble/dew algorithms
  • Speed improvements in XY-flashes for single-component models.

Bug Fixes

  • misc improvements to the database (removed duplicates and separate enantiomers)
  • MultiComponentFlash.jl extension: fixed case of single phase result

Merged pull requests: - Fixed some typos in the function documentation (#400) (@abcdvvvv) - Association NRTL ri values fix (#404) (@LeoSchmider) - Association NRTL: Adds combinatorial contribution (#405) (@LeoSchmider) - Updates docs, removes typos (#406) (@LeoSchmider) - Docs maintain (#408) (@LeoSchmider) - Adds registering for `res` properties to SymbolicsExt (#411) (@se-schmitt) - Fixes typo in docs (#417) (@LeoSchmider) - Doc maintain (#421) (@LeoSchmider) - Docs maintain. Finally fixing #419 (#422) (@LeoSchmider)

Closed issues: - PPC-SAFT Database Butene Isomer Parameters (#216) - YFR Cubic (#319) - About parameter estimation of SAFT-γ-Mie EoS (#345) - Question: rationale for field names in vtflash? (#401) - nonvolatiles and noncondensables are flipped in tpflash (#403) - Minor typo in Clapeyron-documentation (#414) - PR constructor requires acentricfactor after 0.6.13 (#416) - Graphs in docs displays weirdly in webpage (#419)

- Julia
Published by github-actions[bot] 7 months ago

Clapeyron - v0.6.14

Clapeyron v0.6.14

Diff since v0.6.13

v0.6.14

New Features

  • Cubics: ab_consts is now defined automatically from cubic_Δ.
  • Cubics: new abstract type for alpha models, GeneralizedSoaveAlphaModel (soave models with a different expression of m for each component.). CPAAlphaModel, PTVAlpha and PatelTejaAlpha are now subtypes of GeneralizedSoaveAlphaModel
  • Electrolytes: revamp of code to make it more general.
  • CoolProp: Experimental support for CoolProp.PropsSI
  • new methods: mass_entropy,mass_enthalpy,mass_internal_energy,mass_gibbs_free_energy/mass_gibbs_energy, mass_helmholtz_free_energy/mass_helmholtz_energy, mass_isochoric_heat_capacity, mass_isobaric_heat_capacity. Note that those functions still take total volume and mol amounts as inputs.
  • New alpha model: LeiboviciAlpha, a generalized soave model that works with any cubic (the value of m depends on the acentric factor and the values of cubic_Δ)
  • RKPR: the delta parameter can now be specified from a database.
  • RKPRAlpha: the k1 and k2 exponents can now be specified from a database
  • PatelTeja: if Vc is not specified, it can be estimated from the acentric factor.
  • MTAlpha: now works with vdW

Bug Fixes

  • typo in QT properties (#380)
  • typo in RKPRAlpha
  • improvements in spinodal calculation (#382)

Merged pull requests: - Electrolytes revamp (#381) (@longemen3000) - Fixing typos in documents (#386) (@abcdvvvv)

Closed issues: - Parameter Estimation (#383) - Question about the usage of mass density function (#384) - ph_flash to Vapour fraction (#385)

- Julia
Published by github-actions[bot] 8 months ago

Clapeyron - v0.6.13

Clapeyron v0.6.13

Diff since v0.6.12

v0.6.13

New Features

  • Combining rules: support for matrices for all inplace combining rules
  • improved speed for in bubbledew calculations with nonvolatiles/noncondensables when one phase has only one element.
  • new method: calculation of internal energy - volume flash (uv_flash) for single component models.
  • MultiFluid: support for Double-Exponential terms.
  • Cubics: new function, CubicModel(modeltype,params,components;kwargs...) that constructs a cubic model. All Clapeyron cubic models,as well as CPA, now use this function for their constructors.
  • SAFTgammaMie new method: SAFTgammaMie(groups::GroupParam,param::Dict{String,ClapeyronParam}) for easier construction.

Bug Fixes

  • CPA: improved recombining rules
  • SingleFluid: derivatives of non-analytical terms at exactly the critical point are now calculated at an inifinitesimal point (τ + εₜ,δ + εᵥ). This returns in somewhat better results than setting the whole term to zero.
  • improved volume initial points for SingleFluid
  • fixed bugs in recombine!(model::SAFTgammaMie)
  • fixed bugs in recombine!(model::SAFTVRMie)
  • Improvement of XY-flash results when one of the bubbledew calculation fails.
  • fix bug when using MultiParameter EoS with tp-flash.
  • assoc views: the sizes of assoc view now respect symmetry (diagonal entries have a square size) and transpose (assoc_param[i,j] == transpose(assoc_param[j,i])). Index access is not affected.
  • x0_volume: return valid gas guess when B > 0.

Merged pull requests: - Generate generic SAFTgammaParam and hence model compatability with AD (#372) (@Garren-H)

Closed issues: - 0.5 breaking changes (#160) - SPT-NRTL ("NRTL-GPT") (#183) - Integration with Symbolics.jl (#186) - Something new that's not in the database (#193) - Help with modelling activity coefficients in UNIFAC (#252) - Clarification/issue in SoftSAFT implementation (#279) - About parameter estimation for binary LLE (like methanol+ hexane) using PC-SAFT (#348) - Activity coefficient parameter correlation tutorial (#365) - isobaric_heat_capacity (and other properties) fail with MTK symbolic inputs ("ifelse" error)) (#378)

- Julia
Published by github-actions[bot] 9 months ago

Clapeyron - v0.6.12

Clapeyron v0.6.12

Diff since v0.6.11

v0.6.12

New Features

  • SAFTgammaMie: easier constructor for inner SAFTVRMie model
  • Clapeyron Parameters: support for typed empty constructor: (SingleParam{BigFLoat}(name,components),PairParam{BigFLoat}(name,components))
  • XY Flash: added QT, QP and VT modules.
  • XY Flash: support for second order properties with flash result if there is only one phase.
  • NRTL: support for passing tau and alpha as input, instead of (a,b,c)
  • CoolProp: initial support for superancillaries. At the moment, the superancillaries are used just as initial points. in future releases, We could return the result of the superancillary directly, to be in line with the CoolProp package.

Bug Fixes

  • Fixed incorrect value of enthalpy_res
  • CoolProp: Support bigger buffer sizes.
  • Implicit AD: misc bug fixes
  • Fixed conversion of MixedSegmentGCParam
  • Association: fix incorrect assumption of solved problem
  • CPA: fixed initialization without Pc
  • fix promote_model with EoSVectorParam

Merged pull requests: - Basic docs on usage of general flash (#363) (@Sush1090)

Closed issues: - Possible incorrect association parameters for CO2 in SAFTgammaMie (#360) - How to specify input pairs (#361)

- Julia
Published by github-actions[bot] 10 months ago

Clapeyron - v0.6.11

Clapeyron v0.6.11

Diff since v0.6.10

New Features

  • The new minimum supported julia version is v1.10.
  • Support for ForwardDiff v1.0.
  • the following EoS now support parametric parameters:
    • SAFTgammaMie (including structSAFTgammaMie)
    • PCPSAFT (including HeterogcPCPSAFT and HomogcPCPSAFT)
    • CPPCSAFT
    • sPCSAFT (including gcsPCSAFT)
    • pharmaPCSAFT

Given a model with parametric parameters, one can now build another model with a different number type using the function Clapeyron.promote_model(::Type{T},model) where T <: Number.

  • SAFTgammaMie: mixed segment paramters are now stored in the model parameters instead of inside the groups.
  • Faster split_model
  • Faster parameter instantiation, as now the sources and sourcescsv can be optionally nothing,and there is less copying of vectors.
  • New Function: USCT_temperature. USCT_mix was renamed to USCT_pressure (The alias is still available, but it could be removed in future Clapeyron versions.)
  • Estimation Framework: initial support for gradient optimization (using ForwardDiff) with parametric models.

Bug Fixes

  • fixed CPA initialization with custom parameters.
  • fixed CPA default locations.
  • fixed ePCSAFT initialization with custom ideal models.
  • general flash: support for pure supercritical states.
  • fix bugs in noncondensable/nonvolatiles Fugacity solver.

Merged pull requests: - @generated split model (#354) (@longemen3000) - Parametric SAFTgammaMie (#356) (@longemen3000) - Simplify bubble/dew routines (#359) (@longemen3000)

Closed issues: - MissingException (#349) - Discrepancy in Enthalpy Calculations using SRK Equation of State (#350) - Partial molar enthalpy (#355) - bubble_temperature problem (#357) - Gibbs free energy question (#358)

- Julia
Published by github-actions[bot] 10 months ago

Clapeyron - ClapeyronHANNA-v1.1.2

ClapeyronHANNA ClapeyronHANNA-v1.1.2

Diff since ClapeyronHANNA-v1.1.1

Merged pull requests: - Adds (original) UNIFAC 2.0 and modified UNIFAC 2.0 (#335) (@se-schmitt) - Hanna ChemBERT fix (#347) (@se-schmitt)

Closed issues: - UNIFAC 2.0 (#322) - ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(CO)O"]. with getgroupsfromsmiles function (#327) - Possible fix for some dew and bubble computations (#328) - `massdensitydoes not work withReidIdeal(#329) - Documentation... Isothermal compressibility (#330) - Basic questions onClapeyron.jl(#331) - IspharmaPCSAFTmodel in conflict withEoSSuperancillaries.jl`? (#337) - Typo in initial_guess.jl (#339) - ClapeyronHANNA fails to load (#346)

- Julia
Published by github-actions[bot] 12 months ago

Clapeyron - v0.6.10

Clapeyron v0.6.10

v0.6.10

New Features

  • Experimental: support for using ForwardDiff through some equilibria procedures in some restricted cases:
    • saturation_temperature
    • saturation_pressure
    • bubble_pressure (only helmholtz EoS, without non-volatiles)
    • bubble_temperature (only helmholtz EoS, without non-volatiles)
    • dew_pressure (only helmholtz EoS, without non-condensables)
    • dew_temperature (only helmholtz EoS, without non-condensables)
    • tp_flash (only helmholtz EoS, without non-condensables nor non-volatiles)
    • Pproperty
    • TProperty
    • X-Y flashes (single component helmholtz EoS)

For example, this function now works without the need to propagate dual information through any iterative solvers:

```julia function ad_function(model,Q)

z = Clapeyron.SA[1.0]
p = 1e5
T = 350.0
k = 10
h1 = 6200.0
T1 = PH.temperature(model,p,h1,z)
h2 = h1 + Q
T2 = PH.temperature(model,p,h2,z)
return -Q + (T - (T1+T2)/2) * k

end model = PR("air") ForwardDiff.derivative(Base.Fix1(ad_function,model),500.0) ```

Bug Fixes

  • Fix typo in composition return ChemPotDewTemperature
  • incorrect scaling for second virial coefficient in the case of cubics
  • fixing support for second order properties in activity + puremodel EoS calculation

Diff since v0.6.9

Merged pull requests: - Hanna ChemBERT fix (#347) (@se-schmitt)

Closed issues: - ClapeyronHANNA fails to load (#346) - Isobaric heat capacity computation with NRTL returns NaN (#344) - Using PH functions with modelingToolkit.jl (#341)

- Julia
Published by github-actions[bot] 12 months ago

Clapeyron - v0.6.9

Clapeyron v0.6.9

Diff since v0.6.8

Closed issues: - ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(CO)O"]. with getgroupsfromsmiles function (#327) - Possible fix for some dew and bubble computations (#328) - `massdensitydoes not work withReidIdeal(#329) - Basic questions onClapeyron.jl` (#331)

- Julia
Published by github-actions[bot] about 1 year ago

Clapeyron - v0.6.8

Clapeyron v0.6.8

New Features

  • New function: partial_property, for calculating partial properties at constant pressure and temperature.
  • New functions: widom_pressure,widom_temperature,ciic_pressure,ciic_temperature, that calculate the maxima of isobaric heat capacity at constant pressure (widom) or constant temperature (CIIC).
  • New models: original UNIFAC 2.0 (ogUNIFAC2, from doi.org/10.1016/j.cej.2024.158667) and modified (Dortmund) UNIFAC 2.0 (UNIFAC2, from doi.org/10.48550/arXiv.2412.12962).
  • Ideal models: now all ideal models (with the exception of BasicIdeal) support optionally setting molecular weights.
  • Database: the behaviour of getparams(;return_sites) was changed. Now, all single parameters used when building the SiteParam will be removed from the result (if sites are built.). The removed parameters will also not be checked for complete specification (non-existing sites are made equivalent to zero sites).
  • Estimation: more flexibility in setting indices.
  • ReidIdeal: Parameters for a,b,c,d,e are now included in ReidIdealParam.

Bug Fixes

  • Stability improvements in xy_flash.
  • Stability improvements in bubble and dew points
  • Fix K-value initialization when components are over JT temperature.
  • Stability improvements for spinodal initialization, used for pure saturation pressure calculations.

Diff since v0.6.7

Merged pull requests: - Adds (original) UNIFAC 2.0 and modified UNIFAC 2.0 (#335) (@se-schmitt)

Closed issues: - UNIFAC 2.0 (#322) - Documentation... Isothermal compressibility (#330)

- Julia
Published by github-actions[bot] about 1 year ago

Clapeyron - ClapeyronHANNA-v1.1.1

ClapeyronHANNA ClapeyronHANNA-v1.1.1

Diff since ClapeyronHANNA-v1.1.0

Closed issues: - dew temperature abnormality with water? (#290) - How to compute bulk properties of mixtures in the two-phase region (isobaric process)? (#295) - Query on Property Calculation in the Two-Phase Region (#303) - Tproperty bugs (#309) - error in enthalpy of PR (#317) - Precompiling Clapeyron (cache misses: wrong source (1)) (#321) - mixing enthalpy for ethanol/water (#323) - ERROR: MissingException: Missing values exist ∈ single parameter Q: ["OH(P)"] when constructing UNIFAC Activity Model with Ethanol and another molecular. (#326)

- Julia
Published by github-actions[bot] about 1 year ago

Clapeyron - v0.6.7

v0.6.7

Bug Fixes

  • Fixed bugs on the PH and PS modules.
  • Symbolics.jl extension now compiles correctly.
  • Stability improvements in xy_flash
  • spinodal_temperature can now generate initial guesses when pressure is negative

Diff since v0.6.6

Closed issues: - dew temperature abnormality with water? (#290) - How to compute bulk properties of mixtures in the two-phase region (isobaric process)? (#295) - Query on Property Calculation in the Two-Phase Region (#303) - Tproperty bugs (#309) - error in enthalpy of PR (#317) - Precompiling Clapeyron (cache misses: wrong source (1)) (#321) - mixing enthalpy for ethanol/water (#323) - ERROR: MissingException: Missing values exist ∈ single parameter Q: ["OH(P)"] when constructing UNIFAC Activity Model with Ethanol and another molecular. (#326)

- Julia
Published by github-actions[bot] about 1 year ago

Clapeyron - ClapeyronHANNA-v1.1.0

New Features

  • updated minimum Clapeyron version to 0.6.6
  • Support for reference states Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/ClapeyronHANNA-v1.0.0...ClapeyronHANNA-v1.1.0

- Julia
Published by longemen3000 about 1 year ago

Clapeyron - v0.6.6

New Features

  • New general formulation for flashes. the formulation supports any combination of P,T,H,U,S,V,vapour fraction (q),given that initial values are provided. the formulation can be accessed via calling the function Clapeyron.xy_flash(model,spec::FlashSpecifications,z,components0,fractions0,volumes0,T0)
  • New methods: flashes based on the general formulation, with automatic initialization:
    • p-H flash: (ph_flash)
    • p-S flash: (ps_flash)
    • V-T flash: (vt_flash)
    • T-S flash: (ts_flash)
    • vapour fraction - T flash: (qt_flash)
    • vapour fraction - P flash: (qp_flash)
  • New Flash method: GeneralizedXYFlash, the only available method for other flashes that are not P-T formulations.
  • New method: Clapeyron.set_reference_state!(model::EoSModel,state::ReferenceState;verbose = false), that allows setting reference states for any model that supports it.
  • flashes (with the exception of tp_flash) now return a FlashResult object. Clapeyron.tp_flash2 returns a FlashResult that is converted to the old format internally.
  • New function: PProperty(model,T,prop,z,property), that calculates the pressure in T-X coordinates.
  • Activity models and Composite-γ-ϕ Models can now be used to calculate caloric properties.
  • Activity models and Composite-γ-ϕ Models have support for setting reference states.
  • Better Base.show methods for some Clapeyron.jl structs
  • Reference states are now shown for models.
  • the default method for tp_flash was changed to MichelsenTPFlash

Bug Fixes

  • TProperty fixes and stability improvements.
  • stability improvements in calculation of bubble/dew initial points
  • stability improvements when calculating Rachford-Rice iterations.
  • fixes for setting reference states with cubic EoS, SAFT-γ-Mie and other custom EoS not created via @newmodel macros.
  • fixes for some component names not being used in empiric EoS
  • fixes for crit_mix

What's Changed

  • Keep formatting for new doc stuff by @Mo-Gul in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/310
  • Update HANNA Model to v1.0.0 by @se-schmitt in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/315

Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/v0.6.5...v0.6.6

- Julia
Published by longemen3000 about 1 year ago

Clapeyron - ClapeyronHANNA-v1.0.0

What's Changed

  • Update HANNA Model to v1.0.0 by @se-schmitt in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/315

Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/ClapeyronHANNA-v0.1.1...ClapeyronHANNA-v1.0.0

- Julia
Published by longemen3000 about 1 year ago

Clapeyron - v0.6.5

New Features

  • Experimental: Bulk properties for Pressure-Enthalpy and Pressure-Entropy, the syntax is the following: julia using Clapeyron: PH PH.entropy(model,p,h,z) PH.adiabatic_index(model,p,h,z,T0 = T0) #suplying an initial point for the temperature The calculation is done via Clapeyron.Tproperty. there are also PT and VT functions for parity.

Bug fixes

  • fixes in calculation of spinodal with cubics.
  • MultiFluid and SingleFluid errors when T_reducing != Tc.
  • fix VT_identify_phase.
  • fix GC-to-component asssociation mix when there are non-symmetric values.

What's Changed

  • proofread updated docs by @Mo-Gul in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/305
  • Docs update by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/306
  • Bulk properties with CompositeModel by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/308

Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/0.6.4...v0.6.5

- Julia
Published by longemen3000 over 1 year ago

Clapeyron - 0.6.4

v0.6.4

New Features

  • New model: SAFT-VR-Mie with Gross-Vrabec quatrupolar contribution (SAFTVRMieGV)
  • New model: Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE)
  • Better support for evaluation of model properties at V == Inf (ideal gas limit)
  • New method: adiabatic_index, that calculates the ratio between the isobaric and isochoric heat capacities.
  • new API: has_fast_crit_pure, to indicate that models can calculate their pure critical point quickly. saturation initial guesses use the result of this function to decide if and when to call the crit_pure routine.

- speed ups in some pressure routines

Bug fixes

  • MultiFluid and SingleFluid models did not use the correct gas constant.
  • Fix mixing rule in SAFTVRMie.
  • VT_identify_phase now returns :unknown for an unstable state input.
  • Typos in TProperty for pure models.

What's Changed

  • Implementation of polar SAFT-VR Mie by @sonjaamsmith in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/302
  • docs: fix typos by @Mo-Gul in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/304
  • Implementation of COFFEE by @pw0908 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/300

New Contributors

  • @sonjaamsmith made their first contribution in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/302

Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/v0.6.3...0.6.4

- Julia
Published by longemen3000 over 1 year ago

Clapeyron - ClapeyronHANNA-v0.1.1

New Features

  • support for Clapeyron.split_model
  • (experimental) support for multicomponent mixtures
  • Documentation and CI

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - ClapeyronHANNA-v0.1.0

New Features

  • Initial Release of ClapeyronHANNA.

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - v0.6.3

Clapeyron v0.6.3

Diff since v0.6.2

Merged pull requests: - Tpflash updates (#280) (@longemen3000) - Spinodals (#285) (@se-schmitt) - CompatHelper: bump compat for Symbolics in [weakdeps] to 6, (keep exi… (#287) (@longemen3000) - Bump JuliaRegistries/TagBot from 1.18 to 1.19 (#288) (@dependabot[bot]) - Misc Improvements (#293) (@longemen3000) - Hanna (#296) (@se-schmitt) - use more residual properties when available (#297) (@longemen3000) - Hanna Docs (#298) (@longemen3000)

Closed issues: - Use for PR, SAFTVRMie, PCSAFT for Compressors (#281) - Issue with SAFT-VR-Mie models and water+alcohol (#282) - Derivation for X_exact1 (#283) - T-s diagram for dry fluids (#289) - Adding fluid R1234ze(E) - ReidIdeal (#292) - index_reduction small bug -- eps(::Type{Int64}) (#294)

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - v0.6.2

Clapeyron v0.6.2

Diff since v0.6.1

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - v0.6.1

Clapeyron v0.6.1

Diff since v0.6.0

Merged pull requests: - Assoc fix (#278) (@pw0908)

Closed issues: - Possible issue with bubble and dew point estimation (or SAFT-gamma Mie) (#262)

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - v0.6.0

Clapeyron v0.6.0

Diff since v0.5.11

Merged pull requests: - Bump julia-actions/setup-julia from 1 to 2 (#266) (@dependabot[bot]) - Tproperty solver (#268) (@longemen3000) - COSMOSAC updates (#270) (@longemen3000) - MultiPhase TP-Flash (#272) (@longemen3000) - Bump julia-actions/cache from 1 to 2 (#273) (@dependabot[bot]) - Update COSMOSACdsp.jl (#274) (@gregor-mendel) - LKP updates (#275) (@longemen3000) - Adding Support for Electrolyte models (#276) (@pw0908) - support TPD with activity coefficients (#277) (@longemen3000)

Closed issues: - EoS: (GC)-PPC-SAFT (#20) - EOS-CG 2021 (#233) - Ask for help with sCPA calculating the molar volume of water (#265) - modified LKP and LKP-SJT (#271)

- Julia
Published by github-actions[bot] over 1 year ago

Clapeyron - v0.5.11

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

Merged PRs

  • Bump codecov/codecov-action from 3 to 4 by @dependabot in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/251
  • support for H/S reference states by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/254
  • support for superancillaries via loading of EoSSuperancillaries.jl by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/261
  • EOS-CG-2021 by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/263
  • PCPSAFT updates by @longemen3000 in https://github.com/ClapeyronThermo/Clapeyron.jl/pull/264

Full Changelog: https://github.com/ClapeyronThermo/Clapeyron.jl/compare/v0.5.10...v0.5.11

- Julia
Published by longemen3000 almost 2 years ago

Clapeyron - v0.5.10

Clapeyron v0.5.10

Diff since v0.5.9

Merged pull requests: - CPA revamp (#244) (@longemen3000) - Improved initial point for saturation pressure (#246) (@longemen3000) - Add vol0 keyword argument to bulk properties (#247) (@Liozou) - Improve PR Ω constants (#248) (@longemen3000) - faster saturation_temperature. (#249) (@longemen3000)

Closed issues: - Move CPA input to use SI values (#242)

- Julia
Published by github-actions[bot] about 2 years ago

Clapeyron - v0.5.9

Clapeyron v0.5.9

Diff since v0.5.8

Merged pull requests: - SAFT-VR Mie for solid phase (#238) (@pw0908) - Composite Revamp (#240) (@longemen3000) - Add Unitful support to all documented bulk properties (#241) (@Liozou)

- Julia
Published by github-actions[bot] about 2 years ago

Clapeyron - v0.5.8

Clapeyron v0.5.8

Diff since v0.5.7

Merged pull requests: - JutulDarcy.jl extension (#227) (@longemen3000) - backport docs-update branch (#228) (@longemen3000) - CP-PC-SAFT (#229) (@longemen3000) - Bump JuliaRegistries/TagBot from 1.17 to 1.18 (#230) (@dependabot[bot])

Closed issues: - Including Cp parameter along side Tm and ΔHfus for sle_solubility (#222) - Data extraction from csv file (#223) - UNIFAC ether and aldehyde groups error (#225) - Defining a custom alpha (#226)

- Julia
Published by github-actions[bot] about 2 years ago

Clapeyron - v0.5.7

Clapeyron v0.5.7

Diff since v0.5.6

Merged pull requests: - Ppcsaft DQ: revision request (#218) (@beomseok-kang) - Bump JuliaRegistries/TagBot from 1.16 to 1.17 (#219) (@dependabot[bot]) - New GC PC-SAFT models (#220) (@pw0908) - Multicomponentflash and Unitful Extensions (#221) (@longemen3000)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.6

Clapeyron v0.5.6

Diff since v0.5.5

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.5

Clapeyron v0.5.5

Diff since v0.5.4

Merged pull requests: - add Polar PCSAFT data of esper et al (#213) (@longemen3000)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.4

Clapeyron v0.5.4

Diff since v0.5.3

Merged pull requests: - Update estim (#211) (@pw0908)

Closed issues: - Cubic volume translation confusion (#206) - Neon with quantum-corrected PR (#208)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.3

Clapeyron v0.5.3

Diff since v0.5.2

Merged pull requests: - tc-PR, tc-RK, and others (#189) (@longemen3000) - Update fusion.csv (#199) (@Kelethabetse) - Bump JuliaRegistries/TagBot from 1.15 to 1.16 (#203) (@dependabot[bot]) - Update cosmosac (#204) (@pw0908) - DAPT + ADPCSAFT (#205) (@longemen3000)

Closed issues: - docs: Define residual properties (#101) - compatibility with coolprop (and teqp) JSON format (#110) - tcPR, tcRK and families (#126) - Any plan to add SAFT fitting/regression function into package? (#184) - Something new that's not in the database (#193) - Ternary LLE (#201)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.2

Clapeyron v0.5.2

Diff since v0.5.1

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.5.1

Clapeyron v0.5.1

Diff since v0.5.0

Merged pull requests: - Solid solubility (#194) (@pw0908) - (not) Measurements ext (#196) (@pw0908)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - 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: julia @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

- Julia
Published by longemen3000 over 2 years ago

Clapeyron - v0.4.13

Clapeyron v0.4.13

Diff since v0.4.12

Merged pull requests: - Add Symbolics extension. (#187) (@longemen3000)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.4.12

Clapeyron v0.4.12

Diff since v0.4.11

Merged pull requests: - Fix detection of real cubic roots (#185) (@Liozou)

- Julia
Published by github-actions[bot] over 2 years ago

Clapeyron - v0.4.11

Clapeyron v0.4.11

Diff since v0.4.10

- Julia
Published by github-actions[bot] almost 3 years ago

Clapeyron - v0.4.10

Clapeyron v0.4.10

Diff since v0.4.9

Closed issues: - Help - trying to make LLE with UNIFAC (Not an issue) (#144) - Specific heat capacity of water (#149) - BoundsError in example/mixing_functions notebook (#171) - SRK not reading critical temperature (Tc) (#175)

Merged pull requests: - TP-Flash with activity models (#164) (@longemen3000) - Bump actions/cache from 1 to 3 (#166) (@dependabot[bot]) - Bump actions/checkout from 2 to 3 (#167) (@dependabot[bot]) - Bump codecov/codecov-action from 1 to 3 (#168) (@dependabot[bot]) - Bump JuliaRegistries/TagBot from 1.10 to 1.14 (#169) (@dependabot[bot]) - Update CI (#170) (@longemen3000) - revamp kwarg and dispatch handling for methods (NFC) (#174) (@longemen3000) - Add PPCSAFT implementation (#176) (@pw0908) - Fix typo and add Julia version requirement (#177) (@tkeskita)

- Julia
Published by github-actions[bot] almost 3 years ago

Clapeyron - v0.4.9

Clapeyron v0.4.9

Diff since v0.4.8

Closed issues: - Module reference in @registermodel (#157)

Merged pull requests: - Add experimental data points to heat capacity plot (#163) (@tkeskita)

- Julia
Published by github-actions[bot] almost 3 years ago

Clapeyron - 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)

- Julia
Published by github-actions[bot] almost 3 years ago

Clapeyron - 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)

- Julia
Published by longemen3000 almost 3 years ago

Clapeyron - v0.4.6

Bug fixes

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

- Julia
Published by longemen3000 almost 3 years ago

Clapeyron - v0.4.5

Bug fixes

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

- Julia
Published by longemen3000 almost 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 almost 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 almost 3 years ago

Clapeyron - 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

- Julia
Published by longemen3000 about 3 years ago

Clapeyron - 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

- Julia
Published by longemen3000 about 3 years ago

Clapeyron - 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: julia 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

- Julia
Published by longemen3000 about 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 about 3 years ago

Clapeyron - 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

- Julia
Published by longemen3000 about 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 over 3 years ago

Clapeyron - 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

- Julia
Published by longemen3000 over 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 over 3 years ago

Clapeyron - 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

- Julia
Published by longemen3000 over 3 years ago

Clapeyron - 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.

- Julia
Published by longemen3000 almost 4 years ago

Clapeyron - v0.3.5

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

- Julia
Published by github-actions[bot] almost 4 years ago

Clapeyron - v0.3.4

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)

- Julia
Published by github-actions[bot] almost 4 years ago

Clapeyron - v0.3.3

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)

- Julia
Published by github-actions[bot] almost 4 years ago

Clapeyron - v0.3.2

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)

- Julia
Published by github-actions[bot] about 4 years ago

Clapeyron - v0.3.1

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)

- Julia
Published by github-actions[bot] about 4 years ago

Clapeyron - v0.3.0

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
  • satpure has been renamed saturationpressure
  • Numerous new multi-component VLE functions have been added (dewpressure, bubbletemperature, 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])

- Julia
Published by github-actions[bot] about 4 years ago

Clapeyron - v0.2.9

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)

- Julia
Published by github-actions[bot] about 4 years ago

Clapeyron - v0.2.8

Clapeyron v0.2.8

Diff since v0.2.7

  • iteration options on the association solver are relaxed (500 -> 1000 max iterations)
  • increased liquid guess for SAFTGammaMie

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.7

Clapeyron v0.2.7

Diff since v0.2.6

error fixes and a faster association solver when there is only one association pair

Closed issues: - teqp introduction (#51) - bubble_pressure with SAFTgammaMie (#52)

Merged pull requests: - Updating Electrolyte Branch (#50) (@pw0908) - Site optimization: exact solution from when there is only one interaction (#53) (@longemen3000)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.6

Clapeyron v0.2.6

Diff since v0.2.5

Closed issues: - seems wrong definition of internal energy (#49)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.5

Clapeyron v0.2.5

Diff since v0.2.4

Bug fix release: - fixed mutiple errors on the unitful methods - fixed error in halley solver - fixed error in split_model(AssocParam) - fixed error in one param list of components of SAFTGammaMie - (experimental, non GC models) split_model accepts a subset argument to obtain just one component or a combination of components that are a subset of the initial model.

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.4

Clapeyron v0.2.4

Diff since v0.2.3

this version features faster SAFTs models,due to a revamped association solver and more code optimizations.

Merged pull requests: - Speeding up SAFT Gamma Mie (and SAFT in general) (#47) (@longemen3000)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.3

Clapeyron v0.2.3

Diff since v0.2.2

fixes deprecation warnings emitted by CSV.jl 0.9

Merged pull requests: - Fix CSV.jl deprecations (#46) (@stillyslalom)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.2

Clapeyron v0.2.2

Diff since v0.2.1

revamped cubics and new property solvers

Closed issues: - Problems with satpure (#31) - Problems with bubblepressure (#32)

Merged pull requests: - New functions molardensity and massdensity added (#30) (@rameshputalapattu) - Split and cached model (#33) (@longemen3000) - CompatHelper: add new compat entry for PositiveFactorizations at version 0.2, (keep existing compat) (#35) (@github-actions[bot]) - Mixing rules (#36) (@pw0908) - added improved x0satpure (#38) (@longemen3000) - Update activity branch with new modifications (#39) (@pw0908) - Update activity branch (#40) (@pw0908) - minor typo in the PT_flash function for the bubble point case (#41) (@rameshputalapattu) - Update from master (#42) (@pw0908) - CompatHelper: bump compat for CSV to 0.9, (keep existing compat) (#45) (@github-actions[bot])

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.1

Clapeyron v0.2.1

Diff since v0.2.0

Closed issues: - Error in mapreduce call while calculating molecular weights. (#29)

Merged pull requests: - Update methods.jl to fix molecular weights calculation (#28) (@rameshputalapattu)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - v0.2.0

Clapeyron v0.2.0

Diff since v0.1.0

initial version

Closed issues: - gas volume solver (#9) - get_properties should return just one eval point (#10) - Minor Issue regarding instructions (#21) - Inaccurate property methods (#25) - Dependency issues when using Clapyron (#26)

Merged pull requests: - Methods (#7) (@pw0908) - Paper (#8) (@pw0908) - Saf tgamma mie (#12) (@pw0908) - Julia optimizations - part 1 (#13) (@longemen3000) - Test errors (#15) (@longemen3000) - fix error on createfilepath, take 2 (#16) (@longemen3000) - Minor fixes (#17) (@dalum) - Database (#18) (@ypaul21) - missing things (#19) (@longemen3000)

- Julia
Published by github-actions[bot] over 4 years ago

Clapeyron - Initial Public Release

This is the first public release of OpenSAFT.jl.

- Julia
Published by ypaul21 over 5 years ago