Merge pull request #264 from ClapeyronThermo/PCPSAFT-updates

PCPSAFT updates

.github/workflows/ci.yml

@@ -7,10 +7,10 @@ permissions:
   actions: write
   contents: read
 concurrency:
-    # Skip intermediate builds: always.
-    # Cancel intermediate builds: only if it is a pull request build.
-    group: ${{ github.workflow }}-${{ github.ref }}
-    cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }}
+  # Skip intermediate builds: always.
+  # Cancel intermediate builds: always.
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
 jobs:
   test:
     name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }}
@@ -57,7 +57,7 @@ jobs:
       - uses: julia-actions/julia-processcoverage@v1
         if: matrix.version == '1' && matrix.os == 'ubuntu-latest'
       - uses: codecov/codecov-action@v4
-        if: matrix.version == '1' && matrix.os == 'ubuntu-latest'
+        if: matrix.version == 'nightly' && matrix.os == 'ubuntu-latest'
         with:
           file: lcov.info
           token: ${{ secrets.CODECOV_TOKEN }}

HISTORY.md

@@ -1,3 +1,15 @@
+# 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

NEWS.md

@@ -1,11 +1,16 @@
-# v0.5.10
+# v0.5.11
 
 ## 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.
+- 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`](https://github.com/ClapeyronThermo/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
-- Peng-Robinson now uses more accurate `Ωa` and `Ωb` values
-- CPA/sCPA now uses SI units as input.
+## bug fixes
+- Incorrect value for CPA with water (#256)

database/SAFT/PCSAFT/PPCSAFT/PPCSAFT_assoc.csv → database/SAFT/PCSAFT/PCPSAFT/PCPSAFT_assoc.csv

@@ -1,5 +1,5 @@
 Clapeyron Database File
-PPCSAFT Assoc Parameters; Esper et al. (2023) [csvtype = assoc]
+PCPSAFT Assoc Parameters; Esper et al. (2023) [csvtype = assoc]
 species1,site1,species2,site2,bondvol,epsilon_assoc,source
 acetamide~|~ethanamide,a,acetamide~|~ethanamide,b,0.01458,1624.88542,10.1021/acs.iecr.3c02255
 "ethylenediamine~|~1,2-diaminoethane~|~ethane-1,2-diamine",a,"ethylenediamine~|~1,2-diaminoethane~|~ethane-1,2-diamine",b,0.00021,1044.99964,10.1021/acs.iecr.3c02255

database/SAFT/PCSAFT/PPCSAFT/PPCSAFT_assoc.csv.old → database/SAFT/PCSAFT/PCPSAFT/PCPSAFT_assoc.csv.old

@@ -1,3 +1,3 @@
 Clapeyron Database File,,,,,,,,
-PPCSAFT Assoc Parameters,,,,,,,,
+PCPSAFT Assoc Parameters,,,,,,,,
 species1,SMILES1,site1,species2,SMILES2,site2,epsilon_assoc,bondvol,source