more changes

Project.toml

@@ -1,10 +1,10 @@
-name = "PCSAFTSuperancillary"
+name = "EoSSuperancillaries"
 uuid = "c1bf003f-4e47-49d9-bdfd-5a4051db3c04"
-authors = ["longemen3000 <longemen3000@gmail.com> and contributors"]
+authors = ["Hon Wa Yew <yewhonwa@gmail.com>", "Pierre Walker <[email protected]>", "Andrés Riedemann <[email protected]>"]
 version = "1.0.0-DEV"
 
 [compat]
-julia = "1"
+julia = "1.6"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"

README.md

@@ -1,3 +1,59 @@
-# PCSAFTSuperancillary
 
-[![Build Status](https://github.com/longemen3000/PCSAFTSuperancillary.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/longemen3000/PCSAFTSuperancillary.jl/actions/workflows/CI.yml?query=branch%3Amain)
+[![Build Status](https://github.com/ClapeyronThermo/EoSSuperancillaries.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/ClapeyronThermo/EoSSuperancillaries.jl/actions/workflows/CI.yml?query=branch%3Amain)
+
+# EoSSuperancillaries
+
+Superancillary equations to calculate saturation pressures and critical points for selected equations of state.
+
+This is a Julia port of [usnistgov/SAFTsuperanc](https://github.com/usnistgov/SAFTsuperanc)
+
+## Introduction
+
+Saturation calculation always involve iterative calculations. those calculations waste a lot of computing power. superancillaries provide direct equations that return some properties within `Float64` accuracy.
+
+It can calculate the following properties:
+
+- PC-SAFT: critical temperature, critical density, saturated densities.
+- van der Wals: saturated densities, saturated pressures.
+- Redlich-Kwong: saturated densities, saturated pressures.
+- Peng-Robinson: saturated densities, saturated pressures.
+
+## Usage
+
+You can install `EoSSuperancillaries` by running the following commands on the julia REPL:
+
+```
+using Pkg
+Pkg.add(url="https://github.com/ClapeyronThermo/EoSSuperancillaries.jl")
+```
+
+```
+using EoSSuperancillaries, Clapeyron
+model = PR("water") #model for comparison.
+
+#usage for cubics
+a,b,_ = Clapeyron.cubic_ab(model,0.0,373.15)
+#direct calculation using superancillaries, takes about 150 ns
+p_eq = pr_psat(373.15,a,b) #96099.13581050883 
+vl,vv = pr_vlsat(373.15,a,b), pr_vvsat(373.15,a,b)
+#iterative calculation, takes about 2 μs
+p_eq2,vl2,vv2 = Clapeyron.saturation_pressure(model,373.15)[1] #96099.13581050835
+
+#usage for PC-SAFT
+saft = PCSAFT("propane")
+m = saft.params.segment[1]
+ϵ = saft.params.epsilon[1]
+Tc = pcsaft_tc(m,ϵ) #150 ns
+Tc2 = Clapeyron.crit_pure(saft) #around 100 μs
+```
+
+## Notes
+This is not a library to calculate general properties of equations of state. in particular, you would need a PC-SAFT pressure implementation for calculation of saturation pressures and critical pressure.
+
+While cubics can accept any alpha function for the calculation of `a`, PCSAFT superancillaries are more restricted, in the sense that they are fitted for components without association terms.
+
+Superancillaries have problems on really low reduced temperatures, but those problems are caused by the artifacts of `Float64` arithmetic. PCSAFT in particular has non-physical behaviour at low reduced temperatures, and at high reduced temperatures in conjuction with a high value of the segment length.
+
+## 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)

src/Cubic/cubic.jl

@@ -0,0 +1,173 @@
+function _cubic_vsat(T,a,b,CV)
+    T̃ = T*R̄*b/a
+    ρ = chev_eval(CV,T̃)
+    return b/ρ
+end
+
+function _cubic_vsat2(T,a,b,CV,VL)
+    T̃ = T*R̄*b/a
+    ρl = chev_eval(CL,T̃)
+    ρv = chev_eval(CV,T̃)
+    return b/ρl,b/ρv
+end
+
+function _cubic_psat(T,a,b,CP)
+    T̃ = T*R̄*b/a
+    p̃ = chev_eval(CP,T̃)
+    return p̃*a/(b*b)    
+end
+
+"""
+    vl = vdw_vlsat(T,a,b)
+
+Returns the saturation liquid volume of the vdW cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vl` : Saturation Liquid Volume `[m^3]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function vdw_vlsat(T,a,b)
+    return _cubic_vsat(T,a,b,vdW_vl)
+end
+
+"""
+    vv = vdw_vvsat(T,a,b)
+
+Returns the saturation vapour volume of the vdW cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vv` : Saturation Vapour Volume `[m^3]`. Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function vdw_vvsat(T,a,b)
+    return _cubic_vsat(T,a,b,vdW_vv)
+end
+
+"""
+    p = vdw_psat(T,a,b)
+
+Returns the saturation pressure of the vdW cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `p` : Saturation pressure `[Pa]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function vdw_psat(T,a,b)
+    return _cubic_psat(T,a,b,vdW_p)
+end
+
+
+"""
+    vl = rk_vlsat(T,a,b)
+
+Returns the saturation liquid volume of the Redlich-Kwong cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vl` : Saturation Liquid Volume `[m^3]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function rk_vlsat(T,a,b)
+    return _cubic_vsat(T,a,b,RK_vl)
+end
+
+"""
+    vv = rk_vvsat(T,a,b)
+
+Returns the saturation vapour volume of the Redlich-Kwong cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vv` : Saturation Vapour Volume `[m^3]`. Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function rk_vvsat(T,a,b)
+    return _cubic_vsat(T,a,b,RK_vv)
+end
+
+"""
+    p = rk_psat(T,a,b)
+
+Returns the saturation pressure of the Redlich-Kwong cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `p` : Saturation pressure `[Pa]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function rk_psat(T,a,b)
+    return _cubic_psat(T,a,b,RK_p)
+end
+
+"""
+    vl = pr_vlsat(T,a,b)
+
+Returns the saturation liquid volume of the Peng-Robinson cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vl` : Saturation Liquid Volume `[m^3]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function pr_vlsat(T,a,b)
+    return _cubic_vsat(T,a,b,PR_vl)
+end
+
+"""
+    vv = pr_vvsat(T,a,b)
+
+Returns the saturation vapour volume of the Peng-Robinson cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `vv` : Saturation Vapour Volume `[m^3]`. Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function pr_vvsat(T,a,b)
+    return _cubic_vsat(T,a,b,PR_vv)
+end
+
+"""
+    p = pr_psat(T,a,b)
+
+Returns the saturation pressure of the Peng-Robinson cubic equation of state.
+
+Inputs:
+- `T`: Temperature (Kelvin)
+- `a`: Atraction parameter `[m^6*Pa/mol]`
+- `b`: Covolume `[m^3/mol]`
+
+Outputs:
+- `p` : Saturation pressure `[Pa]`.  Returns `NaN` if the value is outside the range of the ancillary.
+"""
+function pr_psat(T,a,b)
+    return _cubic_psat(T,a,b,PR_p)
+end
+

src/EoSSuperancillaries.jl

@@ -0,0 +1,9 @@
+module EoSSuperancillaries
+
+include("utils.jl")
+include("Cubic/consts.jl")
+include("Cubic/cubic.jl")
+include("PCSAFT/consts.jl")
+include("PCSAFT/pcsaft.jl")
+
+end #module