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 get_groups_from_smiles function (#327)
• Possible fix for some dew and bubble computations (#328)
• mass_density does not work with ReidIdeal (#329)
• Basic questions on Clapeyron.jl (#331)

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)

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)

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)

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 #310
• Update HANNA Model to v1.0.0 by @se-schmitt in #315

Full Changelog: v0.6.5...v0.6.6

ClapeyronHANNA-v1.1.0

New Features

• updated minimum Clapeyron version to 0.6.6
• Support for reference states
  Full Changelog: ClapeyronHANNA-v1.0.0...ClapeyronHANNA-v1.1.0

ClapeyronHANNA-v1.0.0

What's Changed

• Update HANNA Model to v1.0.0 by @se-schmitt in #315

Full Changelog: ClapeyronHANNA-v0.1.1...ClapeyronHANNA-v1.0.0

v0.6.5

New Features

• Experimental: Bulk properties for Pressure-Enthalpy and Pressure-Entropy, the syntax is the following:

  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 #305
• Docs update by @longemen3000 in #306
• Bulk properties with CompositeModel by @longemen3000 in #308

Full Changelog: 0.6.4...v0.6.5

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 #302
• docs: fix typos by @Mo-Gul in #304
• Implementation of COFFEE by @pw0908 in #300

New Contributors

• @sonjaamsmith made their first contribution in #302

Full Changelog: v0.6.3...0.6.4

ClapeyronHANNA-v0.1.1

New Features

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