Merge pull request #4 from ClapeyronThermo/refprop

REFPROP superancillaries

Project.toml

@@ -1,17 +1,22 @@
 name = "EoSSuperancillaries"
 uuid = "c1bf003f-4e47-49d9-bdfd-5a4051db3c04"
 authors = ["Pierre Walker <[email protected]>", "Andrés Riedemann <[email protected]>"]
-version = "1.2.3"
+version = "1.3"
 
 [deps]
+BSON = "fbb218c0-5317-5bc6-957e-2ee96dd4b1f0"
+LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 
 [compat]
-julia = "1.6"
+BSON = "0.3"
+LinearAlgebra = "1"
 StaticArrays = "1"
+julia = "1.6"
 
 [extras]
+DelimitedFiles = "8bb1440f-4735-579b-a4ab-409b98df4dab"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test"]
+test = ["DelimitedFiles", "Test"]

docs/make.jl

@@ -11,7 +11,11 @@ makedocs(sitename = "EoSSuperancillaries.jl",
             "API" =>["van der Wals" => "vdw.md",
             "Redlich-Kwong" => "rk.md",        
             "Peng-Robinson" => "pr.md",
-            "PC-SAFT" => "pcsaft.md"]]
+            "PC-SAFT" => "pcsaft.md",
+            "REFPROP" => [
+                "REFPROP superancillaries" => "refprop.md",
+                "list of fluids" => "refprop_fluids.md"]
+            ]]
     )
 
 deploydocs(repo="github.com/ClapeyronThermo/EoSSuperancillaries.jl.git")

docs/src/index.md

@@ -14,6 +14,7 @@ It can calculate the following properties:
 - van der Wals: saturated densities, saturated pressures.
 - Redlich-Kwong: saturated densities, saturated pressures.
 - Peng-Robinson: saturated densities, saturated pressures.
+- REFPROP reference equations: saturated densities, saturated pressures.
 
 ## Installation
 
@@ -95,10 +96,24 @@ function my_pcsaft_rholsat(T,m,ϵ,σ)
 
 This is useful in the cases where you want to benchmark your own saturation solver, or if you are working with extended precision arithmetic.
 
+## REFPROP
+
+Superancillaries for all 147 REFPROP 10.0 fluids have been fitted. those superancillaries cover from the critical point to the triple point of most fluids. for Helium, the minimum temperature is its lambda point. 
+
+In this case, you need to instantiate a `REFPROPSuperAnc` object first and call the superancillaries with that object:
+
+```julia
+water = refprop_superanc("water")
+p0 = ref_psat(water,373.15)
+```
+
+A table with synonyms accepted by `refprop_superanc` is found [here](@ref refprop_fluids)
+
 ## Notes on low reduced temperatures
 
 With both cubics and PC-SAFT, the saturation curves are defined in a range `Tmin < T < Tc`. on low reduced temperatures, the magnitude of the proportion between volumes (`vv/vl`) reaches the limits of `Float64` arithmetic. for solving at temperatures below those ranges, it is recommended to use extended precision numbers (like `BigFloat`).
 
 ## References
 1. Bell, I. H., & Deiters, U. K. (2021). Superancillary equations for cubic equations of state. Industrial & Engineering Chemistry Research, 60(27), 9983–9991. [doi:10.1021/acs.iecr.1c00847](https://doi.org/10.1021/acs.iecr.1c00847)
-2. Bell, I. H., & Deiters, U. K. (2023). Superancillary equations for nonpolar pure fluids modeled with the PC-SAFT equation of state. Industrial & Engineering Chemistry Research. [doi:10.1021/acs.iecr.2c02916](https://doi.org/10.1021/acs.iecr.2c02916)
+2. Bell, I. H., & Deiters, U. K. (2023). Superancillary equations for nonpolar pure fluids modeled with the PC-SAFT equation of state. Industrial & Engineering Chemistry Research. [doi:10.1021/acs.iecr.2c02916](https://doi.org/10.1021/acs.iecr.2c02916)
+3. Bell, I. H. (2024). Superancillary equations for the multiparameter equations of state in REFPROP 10.0. Journal of Physical and Chemical Reference Data, 53(1). [doi:10.1063/5.0191228](https://doi.org/10.1063/5.0191228)

docs/src/pcsaft.md

@@ -19,7 +19,6 @@ Pages = ["pcsaft.md"]
 EoSSuperancillaries.pcsaft_tc
 EoSSuperancillaries.pcsaft_rhoc
 EoSSuperancillaries.pcsaft_vc
-
 ```
 
 ## PC-SAFT saturation volumes
@@ -33,3 +32,9 @@ EoSSuperancillaries.pcsaft_rhosat_reduced
 EoSSuperancillaries.pcsaft_rholsat_reduced
 EoSSuperancillaries.pcsaft_rhovsat_reduced
 ```
+
+## PC-SAFT acentric factor
+```@docs
+EoSSuperancillaries.pcsaft_acentric
+EoSSuperancillaries.pcsaft_m_from_acentric
+```

docs/src/refprop.md

@@ -0,0 +1,25 @@
+```@meta
+CurrentModule = EoSSuperancillaries
+```
+
+## Contents
+
+```@contents
+Pages = ["refprop.md"]
+```
+
+## Index
+
+```@index
+Pages = ["refprop.md"]
+```
+
+## REFPROP superancillaries
+
+```@docs
+EoSSuperancillaries.refprop_superanc
+EoSSuperancillaries.ref_vsat
+EoSSuperancillaries.ref_vlsat
+EoSSuperancillaries.ref_vvsat
+EoSSuperancillaries.ref_psat
+```

src/EoSSuperancillaries.jl

@@ -1,19 +1,27 @@
 module EoSSuperancillaries
 using StaticArrays
+using LinearAlgebra
+using BSON
 include("utils.jl")
+include("dyadic_splitting.jl")
 include("Cubic/consts.jl")
 include("Cubic/cubic.jl")
 include("PCSAFT/consts.jl")
 include("PCSAFT/pcsaft.jl")
+include("REFPROP/synonyms.jl")
+include("REFPROP/refprop.jl")
 
 export pr_psat,pr_vlsat,pr_vvsat,pr_vsat
 export vdw_psat,vdw_vlsat,vdw_vvsat,vdw_vsat
 export rk_psat,rk_vlsat,rk_vvsat,rk_vsat
 
-export pcsaft_tc,pcsaft_rhoc,pcsaft_vc
+export pcsaft_tc,pcsaft_rhoc,pcsaft_vc,pcsaft_acentric,pcsaft_m_from_acentric
 export pcsaft_theta
 export pcsaft_rholsat_reduced,pcsaft_rhovsat_reduced,pcsaft_rhosat_reduced
 export pcsaft_vlsat,pcsaft_vvsat,pcsaft_vsat
 export pcsaft_rhosat
 
+export refprop_superanc
+export ref_vlsat,ref_vvsat,ref_psat,ref_rholsat,ref_rhovsat
+
 end #module

src/PCSAFT/consts.jl

@@ -42,6 +42,36 @@ const rhoc = ChebyshevRange(
     [0.2416521627682811, 0.03949247087569383, 0.001164215267356961, 8.422324036485782e-5, 2.0030723720584204e-6, 1.5348917802547601e-7, -4.622623299768702e-9, -1.0549805577741989e-9, -4.622816365817961e-11, -1.0399734892696522e-11, -3.118668517876344e-13, -7.639722188201858e-15, -1.7399276464047375e-15, 4.145989107584569e-16, 2.220446049250313e-16, -8.153200337090993e-17, -3.729655473350135e-17]]
 )
 
+const acentric = ChebyshevRange{Vector{Float64}, Vector{Vector{Float64}}}(
+  [0.015625, 0.0233154296875, 0.031005859375, 0.04638671875, 0.0771484375, 0.10791015625, 0.138671875, 0.2001953125, 0.26171875, 0.384765625, 0.5078125, 0.75390625, 1.0],
+  [[5.088166469600744, -0.8727074604811456, 0.07780486522176598, -0.007149648959077677, 0.0006697253941590133, -6.353506991602609e-5, 6.066134852704429e-6, -5.795284070479977e-7, 5.512818267575658e-8, -5.199808438732841e-9, 4.842176145227563e-10, -4.4258737496071075e-11, 3.930848214639173e-12, -3.31684668787899e-13, 3.0606484667789825e-14, -2.073749539697313e-15, 5.478432346741412e-17],
+  [3.779802548141551, -0.47433872625877377, 0.03043738650671771, -0.0020036937720196973, 0.00013388194413182987, -9.052252250177202e-6, 6.18124766407749e-7, -4.252592205730764e-8, 2.9399397911864444e-9, -2.0369841753761654e-10, 1.4110232845142487e-11, -9.764735679813867e-13, 6.647989627926334e-14, -3.3002967371643233e-15, 3.608869254501582e-15, -3.4092368438359085e-16, 1.4314294321010266e-18],
+  [2.7771196881266027, -0.5059146446434281, 0.046210123543780984, -0.004325563297646285, 0.00040965139066485574, -3.909328764979864e-5, 3.7560058080308075e-6, -3.632030800721866e-7, 3.532903693698454e-8, -3.453874250091766e-9, 3.390316314756525e-10, -3.338061267845937e-11, 3.292410201643633e-12, -3.241650652348434e-13, 3.463443338459633e-14, -3.4069780645685834e-15, 3.117955395624308e-16],
+  [1.8187409395035976, -0.4371425703810847, 0.05071994966478994, -0.0060327879603820226, 0.0007269532411118592, -8.816311586645012e-5, 1.073067554976321e-5, -1.3095982766618783e-6, 1.6025122945859304e-7, -1.9665424593608145e-8, 2.420500192638559e-9, -2.988130912977484e-10, 3.699186802103132e-11, -4.590517567749822e-12, 5.72958192634532e-13, -7.240590332907833e-14, 8.885081637967382e-15],
+  [1.206793898637018, -0.20310831210047675, 0.015686888721001897, -0.0012370886706502447, 9.899864009759475e-5, -7.99214390045014e-6, 6.484232122618423e-7, -5.275335833633454e-8, 4.2983872472426654e-9, -3.5057451562604365e-10, 2.861587172046168e-11, -2.338281251559813e-12, 1.909866442493695e-13, -1.5231946574719733e-14, 2.3698681792453208e-15, -1.9986964434778245e-16, 8.675807202668143e-18],
+  [0.89246937976158, -0.1184340470687389, 0.006890700297235148, -0.00040693773343709666, 2.4360218287350666e-5, -1.4722864540865006e-6, 8.9537638161521e-8, -5.467286775313358e-9, 3.346916031675348e-10, -2.0519965700446594e-11, 1.2589009735011311e-12, -7.753693206570898e-14, 4.579162851555484e-15, 1.7707181547222095e-17, 7.995582797456547e-16, -7.549730959322872e-17, 6.779250416095181e-20],
+  [0.6357167028873784, -0.13236440657391413, 0.011380768913414947, -0.0009856177372823114, 8.621699014977821e-5, -7.611698903670598e-6, 6.764370488402365e-7, -6.039197636381792e-8, 5.410184895971802e-9, -4.858848972877768e-10, 4.3714651239949644e-11, -3.937920026492054e-12, 3.5485078647391067e-13, -3.178404379560077e-14, 3.476703594723887e-15, -3.07941810916937e-16, 2.3509396142738475e-17],
+  [0.43594647610696063, -0.07291885740565832, 0.004644899186603972, -0.0002961818025399271, 1.895283959222673e-5, -1.2216294935619318e-6, 7.928786205440437e-8, -5.169648803781298e-9, 3.382096168083106e-10, -2.218696641253683e-11, 1.4586122339371783e-12, -9.619606449162517e-14, 6.2532636751686935e-15, -2.644117320414063e-16, 4.1904705382165526e-16, -3.5728425907570177e-17, 1.2103513100159432e-19],
+  [0.28190960104931795, -0.07756414870107801, 0.007185698400388692, -0.0006666766802218413, 6.172829925013722e-5, -5.7029168750666644e-6, 5.308340385445016e-7, -4.969776883388695e-8, 4.6670249754899356e-9, -4.3933491871494774e-10, 4.144425048773267e-11, -3.916482363353606e-12, 3.705909654994395e-13, -3.5018866203397814e-14, 3.6059803243764104e-15, -3.36369703269643e-16, 3.008090364588905e-17],
+  [0.166955127312863, -0.041001329584785015, 0.0027654544854460953, -0.00018540877450069835, 1.2749841730840686e-5, -8.539046422951533e-7, 5.683834396095868e-8, -3.83133547849812e-9, 2.60017500552531e-10, -1.765554752912943e-11, 1.1997100200557625e-12, -8.180424898220459e-14, 5.5473818867620986e-15, -3.1954493986636037e-16, 1.8418891093709136e-16, -1.2646269000162992e-17, 1.2215914714174433e-19],
+  [0.0821027630223482, -0.04178064052538937, 0.0042460386968941255, -0.00037464149725664037, 3.743875985156607e-5, -3.866639610451996e-6, 3.6554678336235706e-7, -3.435627246914778e-8, 3.2339314204763364e-9, -3.1391488798958666e-10, 3.10096565594377e-11, -3.023775922684397e-12, 2.8896042000751093e-13, -2.7514670100444075e-14, 2.7805249071084193e-15, -2.725298414316819e-16, 2.6515485613202567e-17],
+  [0.022880847669198536, -0.019460232764255993, 0.0017650941777378212, -0.00011605670973751255, 4.5782232631379985e-6, -5.779159591387388e-7, 3.574250402139791e-8, -2.5316795151492007e-9, 2.0918443604735216e-10, -1.1216371241024065e-11, 8.229516213678091e-13, -5.1484384731092544e-14, 3.4022885481987168e-15, -2.793840047630766e-16, 5.015941071428917e-17, -9.166162475036051e-19, 1.0418853273187904e-19]]
+)
+
+const m_from_acentric = ChebyshevRange{Vector{Float64}, Vector{Vector{Float64}}}(
+  [0.005073686089814063, 0.02867327485997428, 0.052272863630134496, 0.09947204117045493, 0.1938703962510958, 0.38266710641237756, 0.760260526734941, 1.515447367380068, 3.0258210486703216, 6.046568411250831],
+  [[1.1028510527829616, 0.10117146406967666, -0.0015597379712181, 0.0001186531093984869, -2.6756172728624547e-6, -1.1149007441477628e-6, 3.013318811760292e-7, -5.3244909206027396e-8, 7.572491222476756e-9, -8.69106172231123e-10, 6.832456610191404e-11, 6.482983201099871e-13, -1.676495778448917e-12, 4.364853841583233e-13, -7.902041423539526e-14, 1.1601291247821237e-14, -1.3158174471964201e-15],
+  [1.2963692512686245, 0.09317140134254807, -0.0005674046149741839, 4.929008665030553e-5, -3.089144997291643e-6, 1.6342683001654755e-7, -6.4254365197151805e-9, -4.176601210824519e-11, 5.2220876641992874e-11, -8.47503291858401e-12, 1.0449056807298736e-12, -1.1362563864726285e-13, 1.1036637670632583e-14, -8.776204310517932e-16, 9.629607541612305e-16, -6.683411455556934e-17, 8.935736306604445e-17],
+  [1.5693517526989371, 0.17979265363441926, -0.0004292190942081785, 9.796880760704788e-5, -1.1159747782092033e-5, 1.04691474148413e-6, -9.027379785037172e-8, 7.61398505766231e-9, -6.225321249158463e-10, 4.549820421574283e-11, -2.3205076442440173e-12, -6.3950332771506e-14, 4.44353695314265e-14, -8.879782409611559e-15, 2.685930582331939e-15, -4.282863735928233e-16, 3.2055581836890966e-17],
+  [2.1076962696758668, 0.35948141884370627, 0.0006543819402980641, 5.00362614366335e-5, -1.3407781009164948e-5, 2.441265068877648e-6, -3.419319616511269e-7, 4.059125371858673e-8, -4.426250642124445e-9, 4.790346047348113e-10, -5.447773244892824e-11, 6.542740787136372e-12, -7.98138851994457e-13, 9.496193472667076e-14, -9.66449081938349e-15, 8.373892188655199e-16, 2.0832691174874021e-16],
+  [3.2018606267493057, 0.7370481724201923, 0.0030541465450181476, -7.594416892237983e-7, 3.3259379479857264e-6, -3.016961331328e-7, -9.947274972869229e-8, 4.184224492633604e-8, -9.690765957635821e-9, 1.7578256508600771e-9, -2.7392130704997e-10, 3.811748181801952e-11, -4.8395354194008625e-12, 5.729383041254186e-13, -6.30446291657734e-14, 5.2926509167088695e-15, -1.5865026308950479e-15],
+  [5.478131501157236, 1.5486970342195872, 0.01251371000752592, -3.234961371185972e-5, -1.450926678752282e-5, 9.821178977123123e-7, 6.818575535298393e-8, -3.347356868741571e-8, 6.756562716837009e-9, -1.0042981157305664e-9, 1.1216756107657956e-10, -6.37472298713962e-12, -1.1513470598224586e-12, 5.427773773985247e-13, -1.3694315827998127e-13, 2.976140216830453e-14, -4.300383333736776e-15],
+  [10.370686630768294, 3.3746414309194495, 0.04223108514006804, -0.001009315737860284, 1.5157153471727555e-5, 3.6356698294590613e-6, -6.244448862324624e-7, 7.838850592065737e-8, -9.191104835146206e-9, 9.407220277641494e-10, -6.149177239384774e-11, -4.095792553693119e-12, 2.617905728021756e-12, -6.674751553413781e-13, 1.4988251315034799e-13, -2.5838973906014375e-14, 3.06627656587815e-15],
+  [21.245067293914214, 7.581036413682315, 0.11874668786445648, -0.0034833886317570967, 0.00028585097256463276, -2.0890600199755908e-5, 5.210276811171788e-7, 1.2151859787424887e-7, -2.483374636663567e-8, 3.053689843002068e-9, -3.2940756750998337e-10, 4.174696892954135e-11, -6.914915122804179e-12, 1.2481209886811658e-12, -1.968244142659404e-13, 3.8381848152154196e-14, -5.471213458114803e-15],
+  [46.12082287629539, 17.537425260735336, 0.34960335414017224, -0.008189224914068692, 0.00037872640744806234, -5.091394559818218e-5, 1.1202310731046344e-5, -1.4050414027133387e-6, 1.3406007381223575e-7, -1.0751757344772522e-8, 6.629583551358923e-10, 7.246901076466705e-11, -3.867014719359346e-11, 7.816319807669284e-12, -9.685456817005377e-13, 4.1820164312544634e-14, 1.2421704912787843e-15]]
+)
+
+
 const Wedges = [0.015625, 0.01947021484375, 0.0233154296875, 0.031005859375, 0.04638671875, 0.0771484375, 0.138671875, 0.26171875, 0.5078125, 0.75390625, 1.0];
 
 ## Intervals for liquid an vapour density

src/PCSAFT/pcsaft.jl

@@ -1,18 +1,4 @@
-
-function dct_mat(::Val{N}) where N
-    L = @MMatrix zeros(N+1,N+1)
-    for j = 0:N
-        for k = j:N
-            p_j = (j == 0 || j == N) ? 2 : 1
-            p_k = (k == 0 || k == N) ? 2 : 1
-            L[j+1, k+1] = 2.0 / (p_j * p_k * N) * cos((j * pi * k) / N)
-            L[k+1, j+1] = L[j+1, k+1]
-        end
-    end
-    return L
-end
-
-const Lmat = dct_mat(Val{16}())
+const Lmat16 = dct_mat(Val{16}())
 
 """
     Tc = pcsaft_tc(m,ϵ)
@@ -41,6 +27,47 @@ function pcsaft_tc(m,ϵ)
     return T̃c*ϵ
 end
 
+"""
+    ω = pcsaft_acentric(m)
+
+Returns the acentric factor of the PCSAFT equation of state.
+
+Inputs:
+- `m`: Segment length (no units)
+
+Outputs:
+- `ω` : acentric factor (no units).  Returns `NaN` if the value is outside the range of the ancillary (1 ≤ m ≤ 64).
+
+## Examples
+```julia-repl
+julia> m = 1.0
+(1.0, 150.03)
+
+julia> Tc = pcsaft_acentric(m)
+191.40058128833536
+```
+"""
+function pcsaft_acentric(m)
+    m⁻¹ = 1/m
+    return cheb_eval(PCSAFTsuperanc.acentric,m⁻¹)
+end
+
+"""
+    m = pcsaft_m_from_acentric(w)
+
+Given the acentric factor of a component, returns the segment length that corresponds to the real acentric factor calculated by the PCSAFT equation of state.
+
+Inputs:
+- `ω` : acentric factor (no units)
+
+
+Outputs:
+- `m`: Segment length (no units).  Returns `NaN` if the value is outside the range of the ancillary (0.005073686089814064 ≤ w ≤ 6.0465684112508296).
+"""
+function pcsaft_m_from_acentric(ω)
+    return cheb_eval(PCSAFTsuperanc.m_from_acentric, ω)
+end
+
 """
     rhoc = pcsaft_rhoc(m,σ)
 
@@ -303,8 +330,8 @@ function _pcsaft_rhosat(Θ,m⁻¹)
     edges,liq,vap = sat_data
     ρ̃l_points = svec17(liq,Θ)
     ρ̃v_points = svec17(vap,Θ)
-    cheb_nodes_ρ̃l = Lmat*ρ̃l_points
-    cheb_nodes_ρ̃v = Lmat*ρ̃v_points
+    cheb_nodes_ρ̃l = Lmat16*ρ̃l_points
+    cheb_nodes_ρ̃v = Lmat16*ρ̃v_points
     b,a = first(edges),last(edges)
     w = (2*m⁻¹ - (b + a))/(b - a)
     ρ̃l = cheb_eval(cheb_nodes_ρ̃l,w)
@@ -321,7 +348,7 @@ function _pcsaft_rholsat(Θ,m⁻¹)
     sat_data = WIntervals[w_idx]
     edges,liq,_ = sat_data
     ρ̃l_points = svec17(liq,Θ)
-    cheb_nodes_ρ̃l = Lmat*ρ̃l_points
+    cheb_nodes_ρ̃l = Lmat16*ρ̃l_points
     b,a = first(edges),last(edges)
     w = (2*m⁻¹ - (b + a))/(b - a)
     ρ̃l = cheb_eval(cheb_nodes_ρ̃l,w)
@@ -337,7 +364,7 @@ function _pcsaft_rhovsat(Θ,m⁻¹)
     sat_data = WIntervals[w_idx]
     edges,_,vap = sat_data
     ρ̃v_points = svec17(vap,Θ)
-    cheb_nodes_ρ̃v = Lmat*ρ̃l_points
+    cheb_nodes_ρ̃v = Lmat16*ρ̃l_points
     b,a = first(edges),last(edges)
     w = (2*m⁻¹ - (b + a))/(b - a)
     ρ̃v = cheb_eval(cheb_nodes_ρ̃v,w)