Index
Clapeyron.Born
Clapeyron.ConstRSP
Clapeyron.DH
Clapeyron.DHBorn
Clapeyron.ESElectrolyte
Clapeyron.GCMSABorn
Clapeyron.LinMixRSP
Clapeyron.MSA
Clapeyron.MSABorn
Clapeyron.Schreckenberg
Clapeyron.ZuoFurst
Clapeyron.ePCSAFT
Clapeyron.eSAFTVRMie
Clapeyron.SAFTVREMie
Clapeyron.SAFTgammaEMie
Main model
Clapeyron.ESElectrolyte
— TypeESElectrolyte(solvents::Array{String,1},
ions::Array{String,1};
idealmodel::IdealModel = BasicIdeal,
neutralmodel::EoSModel = pharmaPCSAFT,
ionmodel::IonModel = DH,
RSPmodel::RSPModel = ConstRSP,
userlocations::Vector{String}=[],
ideal_userlocations::Vector{String}=[],
verbose::Bool=false)
Description
This function provides the necessary framework to create an electrolyte model by combining ideal, neutral and ion models:
model = ESElectrolyte(["water"],["sodium","chloride"];
idealmodel = BasicIdeal,
neutralmodel = pharmaPCSAFT,
ionmodel = DH,
RSPmodel = ConstRSP)
Any of the available models in Clapeyron can be combined in the above. Note that neutral (solvent) species and ions are defined separately. Within Clapeyron, we will only support ion-based electrolyte models; as such, any salt-based approach (i.e. where the salt is treated as a separate species) will not be supported.
Ion Models
Clapeyron.Born
— TypeBorn(solvents::Array{String,1},
salts::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a Born model. The Born term gives the excess Helmholtz energy to account for the electrostatic interactions between ions in solution.
References
- Born, M. (1920). Z. Phys. 1, 45.
Clapeyron.DH
— TypeDH(solvents::Array{String,1},
ions::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a Debye-Hückel model. The Debye-Hückel term gives the excess Helmholtz energy to account for the electrostatic interactions between ions in solution.
References
- Debye, P., Huckel, E. (1923). Phys. Z. 24, 185.
Clapeyron.MSA
— TypeMSA(solvents::Array{String,1},
ions::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma
: Single Parameter (Float64
) - Hard-sphere diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a Mean Spherical Approximation model. The MSA term gives the excess Helmholtz energy to account for the electrostatic interactions between ions in solution.
References
- Blum, L. (1974). Solution of a model for the solvent‐electrolyte interactions in the mean spherical approximation, 61, 2129–2133.
Clapeyron.DHBorn
— TypeDHBorn(solvents::Array{String,1},
ions::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a Debye-Hückel-Born model. The Debye-Hückel-Born term gives the excess Helmholtz energy to account for the electrostatic interactions between ions in solution.
References
- Debye, P., Huckel, E. (1923). Phys. Z. 24, 185.
- Born, M. (1920). Z. Phys. 1, 45.
Clapeyron.MSABorn
— TypeMSABorn(solvents::Array{String,1},
ions::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma
: Single Parameter (Float64
) - Hard-sphere diameter[m]
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a Mean Spherical Approximation-Born model. The MSA-Born term gives the excess Helmholtz energy to account for the electrostatic interactions between ions in solution.
References
- Blum, L. (1974). Solution of a model for the solvent‐electrolyte interactions in the mean spherical approximation, 61, 2129–2133.
- Born, M. (1920). Z. Phys. 1, 45.
Clapeyron.GCMSABorn
— TypeGCMSABorn(solvents::Array{String,1},
ions::Array{String,1};
RSPmodel=ConstW,
SAFTlocations=String[],
userlocations=String[],
verbose=false)
Input parameters
sigma
: Single Parameter (Float64
) - Hard-sphere diameter[m]
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
RSPmodel
: Relative Static Permittivity Model
Description
This function is used to create a group-contribution Mean Spherical Approximation-Born model used in SAFT-gamma E Mie
Electrolyte Models
Clapeyron.ePCSAFT
— TypeePCSAFT(solvents::Array{String,1},
ions::Array{String,1};
idealmodel::IdealModel = BasicIdeal,
neutralmodel::EoSModel = pharmaPCSAFT,
ionmodel::IonModel = DH,
RSPmodel::RSPModel = ConstRSP,
userlocations::Vector{String}=[],
ideal_userlocations::Vector{String}=[],
assoc_options::AssocOptions = AssocOptions(),
verbose::Bool=false)
Description
This function is used to create an ePCSAFT model which is a combination of the PC-SAFT and Debye-Hückel model. It is based on the ePC-SAFT Revised variant.
Input parameters
PC-SAFT Parameters
Mw
: Single Parameter (Float64
) - Molecular Weight[g/mol]
segment
: Single Parameter (Float64
) - Number of segments (no units)sigma
: Single Parameter (Float64
) - Segment Diameter [A°
]epsilon
: Single Parameter (Float64
) - Reduced dispersion energy[K]
k
: Pair Parameter (Float64
) (optional) - Binary Interaction Paramater (no units)epsilon_assoc
: Association Parameter (Float64
) - Reduced association energy[K]
bondvol
: Association Parameter (Float64
) - Association Volume[m^3]
Debye-Hückel Parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
idealmodel
: Ideal Modelneutralmodel
: Neutral EoS Modelionmodel
: Ion Model
References
- Held, C., Reschke, T., Mohammad, S., Luza, A., Sadowski, G. (2014). ePC-SAFT Revised. Chemical Engineering Research and Design, 92(12), 2884-2897.
Clapeyron.eSAFTVRMie
— TypeeSAFTVRMie(solvents::Array{String,1},
ions::Array{String,1};
idealmodel::IdealModel = BasicIdeal,
neutralmodel::EoSModel = SAFTVRMie15,
ionmodel::IonModel = DHBorn,
RSPmodel::RSPModel = ZuoFurst,
userlocations::Vector{String}=[],
ideal_userlocations::Vector{String}=[],
assoc_options::AssocOptions = AssocOptions(),
verbose::Bool=false)
Description
This function is used to create an eSAFTVRMie model which is a combination of the SAFTVR-Mie, Debye-Hückel and Born models.
Input parameters
SAFT-VR Mie Parameters
Mw
: Single Parameter (Float64
) - Molecular Weight[g/mol]
segment
: Single Parameter (Float64
) - Number of segments (no units)sigma
: Single Parameter (Float64
) - Segment Diameter [A°
]epsilon
: Single Parameter (Float64
) - Reduced dispersion energy[K]
lambda_a
: Pair Parameter (Float64
) - Atractive range parameter (no units)lambda_r
: Pair Parameter (Float64
) - Repulsive range parameter (no units)k
: Pair Parameter (Float64
) (optional) - Binary Interaction Paramater (no units)epsilon_assoc
: Association Parameter (Float64
) - Reduced association energy[K]
bondvol
: Association Parameter (Float64
) - Association Volume[m^3]
Debye-Hückel Parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
charge
: Single Parameter (Float64
) - Charge[-]
Born Parameters
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
idealmodel
: Ideal Modelneutralmodel
: Neutral EoS Modelionmodel
: Ion Model
References
- Selam, M., Economou, I., Castier, M. (2018). A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state. Fluid Phase Equilibria, 464, 47-63.
Clapeyron.SAFTVREMie
— FunctionSAFTVREMie(solvents::Array{String,1},
ions::Array{String,1};
idealmodel::IdealModel = BasicIdeal,
neutralmodel::EoSModel = SAFTVRMie,
ionmodel::IonModel = MSABorn,
RSPmodel::RSPModel = Schreckenberg,
userlocations::Vector{String}=[],
ideal_userlocations::Vector{String}=[],
assoc_options::AssocOptions = AssocOptions(),
verbose::Bool=false)
Description
This function is used to create an SAFT-VRE Mie model which is a combination of the SAFT-VR Mie, MSA and Born models.
Input parameters
SAFT-VR Mie Parameters
Mw
: Single Parameter (Float64
) - Molecular Weight[g/mol]
segment
: Single Parameter (Float64
) - Number of segments (no units)sigma
: Single Parameter (Float64
) - Segment Diameter [A°
]epsilon
: Single Parameter (Float64
) - Reduced dispersion energy[K]
lambda_a
: Pair Parameter (Float64
) - Atractive range parameter (no units)lambda_r
: Pair Parameter (Float64
) - Repulsive range parameter (no units)k
: Pair Parameter (Float64
) (optional) - Binary Interaction Paramater (no units)epsilon_assoc
: Association Parameter (Float64
) - Reduced association energy[K]
bondvol
: Association Parameter (Float64
) - Association Volume[m^3]
MSA Parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
charge
: Single Parameter (Float64
) - Charge[-]
Born Parameters
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
idealmodel
: Ideal Modelneutralmodel
: Neutral EoS Modelionmodel
: Ion Model
References
- Eriksen, D.K., Lazarou, G., Galindo, A., Jackson, G., Adjiman, C.S., & Haslam, A.J. (2016). Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state. Molecular Physics, 114(18), 2724-2749.
Clapeyron.SAFTgammaEMie
— FunctionSAFTgammaEMie(solvents::Array{String,1},
ions::Array{String,1};
idealmodel::IdealModel = BasicIdeal,
neutralmodel::EoSModel = SAFTgammaMie,
ionmodel::IonModel = GCMSABorn,
RSPmodel::RSPModel = Schreckenberg,
userlocations::Vector{String}=[],
ideal_userlocations::Vector{String}=[],
assoc_options::AssocOptions = AssocOptions(),
verbose::Bool=false)
Description
This function is used to create an SAFT-gammaE Mie model which is a combination of the SAFT-gamma Mie, MSA and Born models.
Input parameters
SAFT-VR Mie Parameters
Mw
: Single Parameter (Float64
) - Molecular Weight[g/mol]
vst
: Single Parameter (Float64
) - Number of segments (no units)S
: Single Parameter (Float64
) - Shape factor for segment (no units)sigma
: Single Parameter (Float64
) - Segment Diameter [A°
]epsilon
: Single Parameter (Float64
) - Reduced dispersion energy[K]
lambda_a
: Pair Parameter (Float64
) - Atractive range parameter (no units)lambda_r
: Pair Parameter (Float64
) - Repulsive range parameter (no units)epsilon_assoc
: Association Parameter (Float64
) - Reduced association energy[K]
bondvol
: Association Parameter (Float64
) - Association Volume
MSA Parameters
sigma
: Single Parameter (Float64
) - Diameter of closest approach[m]
charge
: Single Parameter (Float64
) - Charge[-]
Born Parameters
sigma_born
: Single Parameter (Float64
) - Born Diameter[m]
charge
: Single Parameter (Float64
) - Charge[-]
Input models
idealmodel
: Ideal Modelneutralmodel
: Neutral EoS Modelionmodel
: Ion Model
References
- Haslam, A.J., González-Pérez, A., Di Lecce, S., Khalit, S.H., Perdomo, F.A., Kournopoulos, S., Kohns, M., Lindeboom, T., Wehbe, M., Febra, S., Jackson, G., Adjiman, C.S. & Galind, A. (2020). Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures. Journal of Chemical Engineering Data, 65(12), 5862–5890
Relative Static Permittivity Models
Clapeyron.ConstRSP
— TypeConstRSP(solvents::Array{String,1},
ions::Array{String,1};
userlocations::Vector{String}=[],
value::Float64 = 78.38484961,
verbose::Bool=false)
Input parameters
value::Float64
: Constant Relative Static Permittivity[-]
Description
This function is used to create a constant Relative Static Permittivity model, given by value
.
Clapeyron.LinMixRSP
— TypeLinMixRSP(solvents::Array{String,1},
ions::Array{String,1};
userlocations::Vector{String}=[],
verbose::Bool=false)
Input parameters
dielectric_constant::Float64
: Constant Relative Static Permittivity[-]
Description
This function is used to create a Linear Mixing-Rule Relative Static Permittivity model, for a mixture of solvents, where each solvent has a dielectric_constant
.
Clapeyron.Schreckenberg
— TypeSchreckenberg(solvents::Array{String,1},
ions::Array{String,1};
userlocations::Vector{String}=[],
verbose::Bool=false)
Input parameters
d_T::Float64
: Single Parameter - Temperature dependent dielectric constant[-]
d_V::Float64
: Single Parameter - Volume dependent dielectric constant[-]
charge::Float64
: Single Parameter - Charge[-]
Description
This function is used to create a Schreckenberg model. The Schreckenberg term estimates the dielectric constant for a mixture of solvents.
References
- Schreckenberg, J., Dufal, S., Haslam, A.J., Adjiman, C.S., Jackson, G., Galindo, A. (2014). Modelling of the thermodynamic and solvation properties of electrolyte solutions with the statistical associating fluid theory for potentials of variable range. Molecular Physics, 112(17), 2339-2364.
Clapeyron.ZuoFurst
— TypeZuoFurst(solvents::Array{String,1},
ions::Array{String,1};
userlocations::Vector{String}=[],
verbose::Bool=false)
Description
This function is used to create a Zuo-First model. The Zuo-First expression estimates the dielectric constant of water for a range of temperatures.
References
- Zuo, Y-X., Fürst, W. (1997). Prediction of vapor pressure for nonaqueous electrolyte solutions using an electrolyte equation of state, Fluid Phase Equilibria, 138(1-2), 87-104.