Unify all Single Empiric Helmoltz models under one struct

HISTORY.md

@@ -1,3 +1,11 @@
+# v0.4.12
+
+## New Features
+
+- `@registermodel` macro is now a no-op. custom models that have a `components::Vector{String}` automatically support the printing interface and if they have `model.params.Mw`, they support molecular weight calculations.
+
+- Cubic roots now use a real solver. this allows more stability and correctness in challenging EoS
+
 # v0.4.11
 
 ## New Features

NEWS.md

@@ -1,4 +1,16 @@
-# v0.4.12
+# v0.4.13
 
 ## New Features
-## Bug fixes
+
+- (Experimental) Initial `Symbolics.jl` support for bulk properties on `EoSModel`. In particular, all Activity models, cubic models, SAFT models without association, and empiric models are supported. for example, this is now supported:
+
+```julia
+@variables y(..)[1:4], n(..)[1:4]
+mixture = UNIFAC(["water","ethanol","methanol","1-propanol"])
+moles = [n(t)[i] for i in 1:4] #Clapeyron accepts mole amounts, so it is not necessary to perform transformations to mole fractions
+bc_l = y(t, 0.0) .~ activity_coefficient(mixture, 1.0, 298.15, moles)
+```
+
+## Bug Fixes
+
+- automatic precompile is disabled in this version.

Project.toml

@@ -1,7 +1,7 @@
 name = "Clapeyron"
 uuid = "7c7805af-46cc-48c9-995b-ed0ed2dc909a"
 authors = ["Hon Wa Yew <yewhonwa@gmail.com>", "Pierre Walker <pwalker@mit.edu>", "Andrés Riedemann <andres.riedemann@gmail.com>"]
-version = "0.4.12"
+version = "0.4.13"
 
 [deps]
 BlackBoxOptim = "a134a8b2-14d6-55f6-9291-3336d3ab0209"
@@ -10,8 +10,11 @@ DiffResults = "163ba53b-c6d8-5494-b064-1a9d43ac40c5"
 Downloads = "f43a241f-c20a-4ad4-852c-f6b1247861c6"
 FillArrays = "1a297f60-69ca-5386-bcde-b61e274b549b"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
+ForwardDiffOverMeasurements = "9eb8ae02-809e-4b16-afbc-1cadb820c769"
+JSON3 = "0f8b85d8-7281-11e9-16c2-39a750bddbf1"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 LogExpFunctions = "2ab3a3ac-af41-5b50-aa03-7779005ae688"
+Measurements = "eff96d63-e80a-5855-80a2-b1b0885c5ab7"
 NLSolvers = "337daf1e-9722-11e9-073e-8b9effe078ba"
 PackedVectorsOfVectors = "7713531c-48ef-4bdd-9821-9ff7a8736089"
 PositiveFactorizations = "85a6dd25-e78a-55b7-8502-1745935b8125"
@@ -32,7 +35,7 @@ CSV = "0.10"
 DiffResults = "^1.1"
 FillArrays = "^0.12, 0.13, 1"
 ForwardDiff = "^0.10"
-LogExpFunctions = "^0.2,^0.3"
+LogExpFunctions = "^0.3.24"
 NLSolvers = "0.4"
 PackedVectorsOfVectors = "^0.1.2"
 PositiveFactorizations = "^0.2"
@@ -41,13 +44,21 @@ Preferences = "1"
 Roots = "^2.0.14"
 Scratch = "^1.1"
 StaticArrays = "^1.5.9"
+Symbolics = "5"
 Tables = "^1.8"
 ThermoState = "^0.5"
 Unitful = "^1.12"
 julia = "1.6"
 
+[weakdeps]
+Symbolics = "0c5d862f-8b57-4792-8d23-62f2024744c7"
+
+[extensions]
+ClapeyronSymbolicsExt = "Symbolics"
+
 [extras]
+CoolProp = "e084ae63-2819-5025-826e-f8e611a84251"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test"]
+test = ["CoolProp", "Test"]

database/Empiric/EOS_LNG/departure/EOS_LNG_departure_unlike.csv

@@ -0,0 +1,21 @@
+Clapeyron Database File
+EOS-LNG departure unlike Parameters [sep = ;, csvtype = pair]
+species1;species2;F;parameters
+methane;nitrogen;1.0;[{"l":[0.0,0.0],"n":[-0.0098038985517335,0.00042487270143005],"d":[1.0,4.0],"type":"ResidualHelmholtzPower","t":[0.0,1.85]},{"beta":[1.0,1.0,2.5,3.0,3.0,3.0,3.0],"gamma":[0.5,0.5,0.5,0.5,0.5,0.5,0.5],"n":[-0.034800214576142,-0.13333813013896,-0.011993694974627,0.069243379775168,-0.31022508148249,0.24495491753226,0.22369816716981],"d":[1.0,2.0,2.0,2.0,2.0,2.0,3.0],"type":"ResidualHelmholtzGERG2008","eta":[1.0,1.0,0.25,0.0,0.0,0.0,0.0],"epsilon":[0.5,0.5,0.5,0.5,0.5,0.5,0.5],"t":[7.85,5.4,0.0,0.75,2.8,4.45,4.25]}]
+methane;carbon dioxide;1.0;[{"l":[0.0,0.0,0.0],"n":[-0.10859387354942,0.080228576727389,-0.0093303985115717],"d":[1.0,2.0,3.0],"type":"ResidualHelmholtzPower","t":[2.6,1.95,0.0]},{"beta":[1.0,2.0,3.0],"gamma":[0.5,0.5,0.5],"n":[0.040989274005848,-0.24338019772494,0.23855347281124],"d":[1.0,2.0,3.0],"type":"ResidualHelmholtzGERG2008","eta":[1.0,0.5,0.0],"epsilon":[0.5,0.5,0.5],"t":[3.95,7.95,8.0]}]
+methane;ethane;1.0;[{"l":[0.0,0.0],"n":[-0.00080926050298746,-0.00075381925080059],"d":[3.0,4.0],"type":"ResidualHelmholtzPower","t":[0.65,1.55]},{"beta":[1.0,1.0,1.0,1.25,1.5,2.0,3.0,3.0,3.0,3.0],"gamma":[0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5],"n":[-0.041618768891219,-0.23452173681569,0.14003840584586,0.063281744807738,-0.034660425848809,-0.23918747334251,0.0019855255066891,6.1777746171555,-6.9575358271105,1.0630185306388],"d":[1.0,2.0,2.0,2.0,2.0,2.0,2.0,3.0,3.0,3.0],"type":"ResidualHelmholtzGERG2008","eta":[1.0,1.0,1.0,0.875,0.75,0.5,0.0,0.0,0.0,0.0],"epsilon":[0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5],"t":[3.1,5.9,7.05,3.35,1.2,5.8,2.7,0.45,0.55,1.95]}]
+methane;propane;1.0;[{"l":[0.0,0.0,0.0,0.0,0.0],"n":[0.013746429958576,-0.0074425012129552,-0.0045516600213685,-0.0054546603350237,0.0023682016824471],"d":[3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.85,3.95,0.0,1.85,3.85]},{"beta":[0.75,1.0,2.0,3.0],"gamma":[0.5,0.5,0.5,0.5],"n":[0.18007763721438,-0.44773942932486,0.0193273748882,-0.30632197804624],"d":[1.0,1.0,1.0,2.0],"type":"ResidualHelmholtzGERG2008","eta":[0.25,0.25,0.0,0.0],"epsilon":[0.5,0.5,0.5,0.5],"t":[5.25,3.85,0.2,6.5]}]
+nitrogen;carbon dioxide;1.0;[{"l":[0.0,0.0],"n":[0.28661625028399,-0.10919833861247],"d":[2.0,3.0],"type":"ResidualHelmholtzPower","t":[1.85,1.4]},{"beta":[0.75,1.0,2.0,3.0],"gamma":[0.5,0.5,0.5,0.5],"n":[-1.137403208227,0.76580544237358,0.0042638000926819,0.17673538204534],"d":[1.0,1.0,1.0,2.0],"type":"ResidualHelmholtzGERG2008","eta":[0.25,0.25,0.0,0.0],"epsilon":[0.5,0.5,0.5,0.5],"t":[3.2,2.5,8.0,3.75]}]
+nitrogen;ethane;1.0;[{"l":[0.0,0.0,0.0],"n":[-0.47376518126608,0.48961193461001,-0.0057011062090535],"d":[2.0,2.0,3.0],"type":"ResidualHelmholtzPower","t":[0.0,0.05,0.0]},{"beta":[1.0,1.0,1.25],"gamma":[0.5,0.5,0.5],"n":[-0.1996682004132,-0.69411103101723,0.69226192739021],"d":[1.0,2.0,2.0],"type":"ResidualHelmholtzGERG2008","eta":[1.0,1.0,0.875],"epsilon":[0.5,0.5,0.5],"t":[3.65,4.9,4.45]}]
+methane;hydrogen;1.0;[{"l":[0.0,0.0,0.0,0.0],"n":[-0.25157134971934,-0.0062203841111983,0.088850315184396,-0.035592212573239],"d":[1.0,3.0,3.0,4.0],"type":"ResidualHelmholtzPower","t":[2.0,-1.0,1.75,1.4]}]
+methane;butane;1.0;[{"l":[0.0,0.0,0.0],"d":[1.0,2.0,3.0],"n":[0.7588,-0.4386,-0.02273],"type":"ResidualHelmholtzPower","t":[1.02,0.71,1.57]},{"beta":[1.07,1.06,1.11,1.2,1.23],"gamma":[0.0,0.0,0.0,0.0,0.0],"d":[1.0,1.0,1.0,2.0,1.0],"n":[45.05,-2.291,-62.51,33.32,-12.14],"type":"ResidualHelmholtzGERG2008","eta":[1.34,1.45,0.96,1.33,1.9],"epsilon":[0.59,1.9,0.87,1.12,1.43],"t":[3.41,2.12,3.28,3.37,3.4]}]
+methane;isobutane;1.0;[{"l":[0.0,0.0,0.0],"d":[1.0,2.0,3.0],"n":[0.9396,-0.1439,-0.1413],"type":"ResidualHelmholtzPower","t":[1.43,0.3,1.2]},{"beta":[1.67,1.76,1.02,1.76,1.06],"gamma":[0.0,0.0,0.0,0.0,0.0],"d":[1.0,1.0,1.0,2.0,1.0],"n":[35.32,-4.216,59.17,-76.68,-41.39],"type":"ResidualHelmholtzGERG2008","eta":[1.87,1.05,1.78,1.19,2.0],"epsilon":[1.73,0.78,1.75,1.84,1.71],"t":[3.1,1.78,3.36,2.7,3.7]}]
+methane;pentane;1.0;[{"l":[0.0,0.0],"d":[2.0,3.0],"n":[0.03711,-0.12154],"type":"ResidualHelmholtzPower","t":[1.54,0.95]},{"beta":[0.916,0.87,0.86,2.8],"gamma":[0.5,0.5,0.5,0.5],"d":[1.0,1.0,1.0,2.0],"n":[27.086,-13.614,-14.45,-0.46867],"type":"ResidualHelmholtzGERG2008","eta":[0.6,0.43,0.7,1.4],"epsilon":[0.7,0.61,0.7,0.46],"t":[0.47,0.9,0.22,2.65]}]
+methane;isopentane;1.0;[{"l":[0.0,0.0],"d":[2.0,3.0],"n":[0.051,-0.158],"type":"ResidualHelmholtzPower","t":[0.2,0.53]},{"beta":[1.56,1.33,1.46,2.7],"gamma":[0.0,0.0,0.0,0.0],"d":[1.0,1.0,1.0,2.0],"n":[-67.49,-88.27,154.9,3.725],"type":"ResidualHelmholtzGERG2008","eta":[0.64,0.39,0.48,1.0],"epsilon":[0.5,0.5,0.5,0.5],"t":[1.79,2.1,2.0,0.2]}]
+ethane;propane;0.13042476515;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+ethane;butane;0.281570073085;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+ethane;isobutane;0.260632376098;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+propane;butane;0.0312572600489;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+propane;isobutane;-0.0551609771024;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+butane;isobutane;-0.0551240293009;[{"l":[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],"n":[2.5574776844118,-7.9846357136353,4.7859131465806,-0.73265392369587,1.3805471345312,0.28349603476365,-0.49087385940425,-0.10291888921447,0.11836314681968,5.5527385721943e-5],"d":[1.0,1.0,1.0,2.0,2.0,3.0,3.0,4.0,4.0,4.0],"type":"ResidualHelmholtzPower","t":[1.0,1.55,1.7,0.25,1.35,0.0,1.25,0.0,0.7,5.4]}]
+