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Index

PC-SAFT Models

Clapeyron.PCSAFT — Type
PCSAFTModel <: SAFTModel

PCSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Perturbed-Chain SAFT (PC-SAFT)

References

  1. Gross, J., & Sadowski, G. (2001). Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules. Industrial & Engineering Chemistry Research, 40(4), 1244–1260. doi:10.1021/ie0003887
  2. Gross, J., & Sadowski, G. (2002). Application of the perturbed-chain SAFT equation of state to associating systems. Industrial & Engineering Chemistry Research, 41(22), 5510–5515. doi:10.1021/ie010954d
source
Clapeyron.sPCSAFT — Type
sPCSAFT <: PCSAFTModel

sPCSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Simplified Perturbed-Chain SAFT (sPC-SAFT)

References

  1. von Solms, N., Michelsen, M. L., & Kontogeorgis, G. M. (2003). Computational and physical performance of a modified PC-SAFT equation of state for highly asymmetric and associating mixtures. Industrial & Engineering Chemistry Research, 42(5), 1098–1105. doi:10.1021/ie020753p
source
Clapeyron.PCPSAFT — Type
PCPSAFTModel <: PCSAFTModel

const PPCSAFT = PCPSAFT

PCPSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • dipole: Single Parameter (Float64) (optional) - Dipole moment [D]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Perturbed-Chain Polar SAFT (PCP-SAFT)

References

  1. Gross, J., & Vrabec, J. (2005). An equation-of-state contribution for polar components: Dipolar molecules. AIChE Journal, 52(3), 856-1282. doi:10.1002/aic.10683
source
Clapeyron.pharmaPCSAFT — Type
pharmaPCSAFTModel <: PCSAFTModel

pharmaPCSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Constant binary Interaction Parameter (no units)
  • kT: Pair Parameter (Float64) - T-dependent Binary Interaction Parameter [K⁻¹]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • k: Pair Parameter (Float64) (optional) - Constant binary Interaction Parameter (no units)
  • kT: Pair Parameter (Float64) - T-dependent Binary Interaction Parameter [K⁻¹]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Perturbed-Chain SAFT (PC-SAFT), with T dependent kij and water correlation [2] for segment diameter. For using the water's sigma correlation, water08 should be selected instead of water.

References

  1. Paus, R., Ji, Y., Vahle, L., & Sadowski, G. (2015). Predicting the solubility advantage of amorphous pharmaceuticals: A novel thermodynamic approach. Molecular Pharmaceutics, 12(8), 2823–2833. doi:10.1021/mp500824d
  2. Cameretti, L. F., & Sadowski, G. (2008). Modeling of aqueous amino acid and polypeptide solutions with PC-SAFT. Genie Des Procedes [Chemical Engineering and Processing], 47(6), 1018–1025. doi:10.1016/j.cep.2007.02.034
source
Clapeyron.QPCPSAFT — Type
QPCPSAFTModel <: PCPSAFTModel

QPCPSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • quadrupole: Single Parameter (Float64) - Quadrupole moment [D·Å]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • quadrupole: Single Parameter (Float64) - Quadrupole moment [D·Å]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Polar Perturbed-Chain SAFT, including Quadrupolar interaction contributions (Q-PCP-SAFT)

References

  1. Gross, J. (2005). An equation-of-state contribution for polar components: Quadrupolar molecules. AIChE Journal, 51(9), 2556-2568. doi:10.1002/aic.10502
  2. Gross, J., & Vrabec, J. (2008). Vapor−Liquid Equilibria Simulation and an Equation of State Contribution for Dipole−Quadrupole Interactions. J. Phys. Chem. B, 112(1), 51-60. doi:10.1021/jp072619u
source
Clapeyron.HomogcPCPSAFT — Type
HomogcPCPSAFTModel <: PCPSAFTModel

HomogcPCPSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • m: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) - Binary Interaction Parameter (no units)
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • k: Pair Parameter (Float64) - Binary Interaction Parameter (no units)
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Homosegmented Group-contribution Polar Perturbed-Chain SAFT (Homo-gc-PCP-SAFT)

References

  1. Sauer, E., Stavrou, M., Gross, J. (2014). Comparison between a Homo- and a Heterosegmented Group Contribution Approach Based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State. Industrial & Engineering Chemistry Research, 53(38), 14854-14864. doi:10.1021/ie502203w
source
Clapeyron.HeterogcPCPSAFT — Type
gcPCPSAFTModel <: PCSAFTModel

HeterogcPCPSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • m: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • k: Pair Parameter (Float64) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • dipole: Single Parameter (Float64) - Dipole moment [D]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Heterosegmented Group-contribution Polar Perturbed-Chain SAFT (Hetero-gc-PCP-SAFT)

References

  1. Gross, J., Spuhl, O., Tumakaka, F. & Sadowski, G. (2003). Modeling Copolymer Systems Using the Perturbed-Chain SAFT Equation of State. Industrial & Engineering Chemistry Research, 42, 1266-1274. doi:10.1021/ie020509y
  2. Sauer, E., Stavrou, M. & Gross, J. (2014). Comparison between a Homo- and a Heterosegmented Group Contribution Approach Based on the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State. Industrial & Engineering Chemistry Research, 53(38), 14854–14864. doi:10.1021/ie502203w

List of available groups

NameDescription
CH3Methyl
CH2Methylene
CH
C
CH2=Terminal alkene
CH=
=C<
C#CHTerminal alkyne
cCH2_penCyclic pentane group
cCH_pen
cCH2_hexCyclic hexane group
cCH_hex
aCHAromatic group
aCH
OHHydroxyl group
NH2Amine group
source
Clapeyron.gcsPCSAFT — Type
gcsPCSAFT <: PCSAFTModel
gcsPCSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • m: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) - Binary Interaction Parameter (no units). Interaction parameter is component-based.
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Group-contribution version of Simplified Perturbed-Chain SAFT (sPC-SAFT)

References

  1. Tihic, A., Kontogeorgis, G.M., von Solms, N., Michelsen, M.L. (2008). A predictive group-contribution simplified PC-SAFT equation of state: Application to polymer systems. Industrial & Engineering Chemistry Research, 47(15), 5092-5101. doi:10.1021/ie0710768
source
Clapeyron.CPPCSAFT — Type
CPPCSAFTModel <: PCSAFTModel

CPPCSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Pair Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Critical Point-Based PC-SAFT (CP-PC-SAFT)

References

  1. Polishuk, I. (2014). Standardized critical point-based numerical solution of statistical association fluid theory parameters: The perturbed chain-statistical association fluid theory equation of state revisited. Industrial & Engineering Chemistry Research, 53(36), 14127–14141. doi:10.1021/ie502633e
source
Clapeyron.GEPCSAFT — Type
GEPCSAFT <: SAFTModel

GEPCSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model
  • activity: Activity model

Description

Perturbed-Chain SAFT (PC-SAFT), with Gᴱ mixing rule.

References

  1. Walker, P. J. (2022). Toward advanced, predictive mixing rules in SAFT equations of state. Industrial & Engineering Chemistry Research. doi:10.1021/acs.iecr.2c03464
source
Clapeyron.ADPCSAFT — Type
ADPCSAFTModel <: SAFTModel
ADPCSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • r_c: Single Parameter (Float64)
  • c1: Single Parameter (Float64)
  • c2: Single Parameter (Float64)
  • c3: Single Parameter (Float64)
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • theta_c: Association Parameter (Float64)

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • r_c: Single Parameter (Float64)
  • c1: Single Parameter (Float64)
  • c2: Single Parameter (Float64)
  • c3: Single Parameter (Float64)
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]
  • theta_c: Association Parameter (Float64)

Input models

  • idealmodel: Ideal Model

Description

modified Perturbed-Chain SAFT (PC-SAFT) with an association dependent hard sphere diameter.Currently only works for water.

numerically unstable

Due to its functional form, DAPT is numerically unstable. Please use big Floats for most calculations.

References

  1. Marshall, B. D. (2021). A modified perturbed chain‐statistical associating fluid theory equation of state for water which includes an association dependent hard sphere diameter. AIChE Journal. American Institute of Chemical Engineers, 67(10). doi:10.1002/aic.17342
source

SAFT-VR Models

Clapeyron.SAFTVRMie — Type
SAFTVRMieModel <: SAFTModel

SAFTVRMie(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • 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 Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

SAFT-VR with Mie potential

References

  1. Lafitte, T., Apostolakou, A., Avendaño, C., Galindo, A., Adjiman, C. S., Müller, E. A., & Jackson, G. (2013). Accurate statistical associating fluid theory for chain molecules formed from Mie segments. The Journal of Chemical Physics, 139(15), 154504. doi:10.1063/1.4819786
  2. Dufal, S., Lafitte, T., Haslam, A. J., Galindo, A., Clark, G. N. I., Vega, C., & Jackson, G. (2015). The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids. Molecular Physics, 113(9–10), 948–984. doi:10.1080/00268976.2015.1029027
source
Clapeyron.SAFTVRMie15 — Type
SAFTVRMie15Model <: SAFTVRMieModel

SAFTVRMie(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • 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 Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume

Input models

  • idealmodel: Ideal Model

Description

SAFT-VR with Mie potential and the Mie association kernel

References

  1. Lafitte, T., Apostolakou, A., Avendaño, C., Galindo, A., Adjiman, C. S., Müller, E. A., & Jackson, G. (2013). Accurate statistical associating fluid theory for chain molecules formed from Mie segments. The Journal of Chemical Physics, 139(15), 154504. doi:10.1063/1.4819786
  2. Dufal, S., Lafitte, T., Haslam, A. J., Galindo, A., Clark, G. N. I., Vega, C., & Jackson, G. (2015). The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids. Molecular Physics, 113(9–10), 948–984. doi:10.1080/00268976.2015.1029027
source
Clapeyron.SAFTVRQMie — Type
SAFTVRQMieModel <: SAFTVRMieModel

SAFTVRQMie(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
fh_order = :fh2,
verbose = false)

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]

Model Parameters

  • Mw: Pair Parameter (Float64) - Mixed Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]

Input models

  • idealmodel: Ideal Model

Description

Quantum-Corrected SAFT-VR Mie. In particular,The Feynman–Hibbs correction order can be modified by passing the fh_order keyword argument. The default is 2nd order (:fh2), but 1st order (:fh1) is also available.

References

  1. Aasen, A., Hammer, M., Ervik, Å., Müller, E. A., & Wilhelmsen, Ø. (2019). Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium. The Journal of Chemical Physics, 151(6), 064508. doi:10.1063/1.5111364
  2. Aasen, A., Hammer, M., Müller, E. A., & Wilhelmsen, Ø. (2020). Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium. The Journal of Chemical Physics, 152(7), 074507. doi:10.1063/1.5136079
source
Clapeyron.SAFTVRSMie — Type
SAFTVRSMieModel <: SAFTModel

SAFTVRSMie(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • 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 Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

SAFT-VR with Mie potential for the solid phase using WCA perturbation theory.

References

  1. Jalani, Y., Ramrattana, N., Walker, P.J., Riedemann, A., Galindo, A., Mater, O. K., & Müller, E. A. (2024). SAFT-VR Mie Equation of State for the Solid and Fluid Phases. (in preparation)
source
Clapeyron.SAFTgammaMie — Type
SAFTgammaMie <: SAFTModel

SAFTgammaMie(components; idealmodel = BasicIdeal, userlocations = String[], groupuserlocations = String[], idealuserlocations = String[], epsilonmixing = :default, referencestate = nothing, verbose = false, assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • 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 [Å]
  • 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

Model Parameters

  • segment: Single Parameter (Float64) - Number of segments (no units)
  • shapefactor: Single Parameter (Float64) - Shape factor for segment (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]
  • mixed_segment: Mixed Group Contribution Parameter: ∑nᵢₖνₖmₖ

Input models

  • idealmodel: Ideal Model

Description

SAFT-γ-Mie EoS

Info

You can choose between the Hudsen-McCoubrey combining rule (√(ϵᵢ*ϵⱼ)*(σᵢ^3 * σⱼ^3)/σᵢⱼ^6) or the default rule (√(ϵᵢ*ϵⱼ*(σᵢ^3 * σⱼ^3))/σᵢⱼ^3) by passing the epsilon_mixing argument. with arguments :default or :hudsen_mccoubrey

References

  1. Papaioannou, V., Lafitte, T., Avendaño, C., Adjiman, C. S., Jackson, G., Müller, E. A., & Galindo, A. (2014). Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments. The Journal of Chemical Physics, 140(5), 054107. doi:10.1063/1.4851455
  2. Dufal, S., Papaioannou, V., Sadeqzadeh, M., Pogiatzis, T., Chremos, A., Adjiman, C. S., … Galindo, A. (2014). Prediction of thermodynamic properties and phase behavior of fluids and mixtures with the SAFT-γ Mie group-contribution equation of state. Journal of Chemical and Engineering Data, 59(10), 3272–3288. doi:10.1021/je500248h

List of available groups

NameDescription
CH3Methyl
CH2Methylene
CH
C
aCHAromatic CH
aCCH2
aCCH
CH2=Alkene group
CH=
cCH2Cyclic alkane group
COOHCarboxylic acid group
COOEster group
OHHydroxyl
CH2OHMethylene hydroxyl group
CHOH
NH2Amine group
NH
N
cNH
cN
CH=
aCCH3
aCOH
cCH
cCHNH
cCHN
aCCOaC
aCCOOH
aCNHaC
CH3CO
eOEnd ether oxygen
cOCenter ether oxygen
source
Clapeyron.structSAFTgammaMie — Type
structSAFTgammaMie <: SAFTgammaMieModel

structSAFTgammaMie(components; 
idealmodel = BasicIdeal,
userlocations = String[],
group_userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
epsilon_mixing = :default,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • 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 [Å]
  • 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 [m³]

Model Parameters

  • segment: Single Parameter (Float64) - Number of segments (no units)
  • shapefactor: Single Parameter (Float64) - Shape factor for segment (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda_a: Pair Parameter (Float64) - Atractive range parameter (no units)
  • lambda_r: Pair Parameter (Float64) - Repulsive range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]
  • mixed_segment: Mixed Group Contribution Parameter: ∑nᵢₖνₖmₖ

Input models

  • idealmodel: Ideal Model

Description

s-SAFT-γ-Mie EoS

References

  1. Shaahmadi,, F., Hurter, R.M., Burger, A.J., Cripwell, J.T. (2021). Improving the SAFT-γ Mie equation of state to account for functional group interactions in a structural (s-SAFT-γ Mie) framework: Linear and branched alkanes. The Journal of Chemical Physics, 154, 244102. doi:10.1063/5.0048315
  2. Schulze-Hulbe, A., Shaahmadi, F., Burger, A.J., Cripwell, J.T. (2022). Extending the Structural (s)-SAFT-γ Mie Equation of State to Primary Alcohols. Industrial & Engineering Chemistry Research, 61 (33), 12208-12228. doi:10.1021/acs.iecr.2c00198
source
Clapeyron.SAFTVRSW — Type
SAFTVRSWModel <: SAFTModel

SAFTVRSW(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • lambda: Single Parameter (Float64) - Soft Well range parameter (no units)
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • l: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • lambda: Pair Parameter (Float64) - Mixed Soft Well range parameter (no units)
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

SAFT, Variable Range (VR) ,Square Well (SW)

References

  1. Gil-Villegas, A., Galindo, A., Whitehead, P. J., Mills, S. J., Jackson, G., & Burgess, A. N. (1997). Statistical associating fluid theory for chain molecules with attractive potentials of variable range. The Journal of chemical physics, 106(10), 4168–4186. doi:10.1063/1.473101
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Other SAFT Models

Clapeyron.ogSAFT — Type
ogSAFTModel <: SAFTModel

ogSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

(original) Statistical Associating Fluid Theory (og-SAFT) Equation of State

References

  1. Chapman, W. G., Gubbins, K. E., Jackson, G., & Radosz, M. (1989). SAFT: Equation-of-state solution model for associating fluids. Fluid Phase Equilibria, 52, 31–38. doi:10.1016/0378-3812(89)80308-5
  2. Chapman, W. G., Gubbins, K. E., Jackson, G., & Radosz, M. (1990). New reference equation of state for associating liquids. Industrial & Engineering Chemistry Research, 29(8), 1709–1721. doi:10.1021/ie00104a021
source
Clapeyron.CKSAFT — Type
CKSAFTModel <: SAFTModel

CKSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • vol: Single Parameter (Float64) - Segment Volume [dm³]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • c: Single Parameter (Float64) - Dispersion T-dependent parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • c: Single Parameter (Float64) - Dispersion T-dependent parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Chen and Kreglewski SAFT (CK-SAFT)

References

  1. Huang, S. H., & Radosz, M. (1990). Equation of state for small, large, polydisperse, and associating molecules. Industrial & Engineering Chemistry Research, 29(11), 2284–2294. doi:10.1021/ie00107a014
  2. Huang, S. H., & Radosz, M. (1991). Equation of state for small, large, polydisperse, and associating molecules: extension to fluid mixtures. Industrial & Engineering Chemistry Research, 30(8), 1994–2005. doi:10.1021/ie00056a050
source
Clapeyron.sCKSAFT — Type
sCKSAFTModel <: CKSAFTModel

sCKSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • vol: Single Parameter (Float64) - Segment Volume [dm³]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Simplified Chen and Kreglewski SAFT (sCK-SAFT)

References

  1. Huang, S. H., & Radosz, M. (1990). Equation of state for small, large, polydisperse, and associating molecules. Industrial & Engineering Chemistry Research, 29(11), 2284–2294. doi:10.1021/ie00107a014
  2. Huang, S. H., & Radosz, M. (1991). Equation of state for small, large, polydisperse, and associating molecules: extension to fluid mixtures. Industrial & Engineering Chemistry Research, 30(8), 1994–2005. doi:10.1021/ie00056a050
  3. Fu, Y.-H., & Sandler, S. I. (1995). A simplified SAFT equation of state for associating compounds and mixtures. Industrial & Engineering Chemistry Research, 34(5), 1897–1909. doi:10.1021/ie00044a042
source
Clapeyron.BACKSAFT — Type
BACKSAFTModel <: SAFTModel

BACKSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • vol: Single Parameter (Float64) - Segment Volume [dm³]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K·mol⁻¹]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • c: Single Parameter (Float64) - Adjustable parameter (no units)
  • alpha: Single Parameter (Float64) - Non-spherical deviation (no units)

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • c: Single Parameter (Float64) - Adjustable parameter (no units)
  • alpha: Single Parameter (Float64) - Non-spherical deviation (no units)

Input models

  • idealmodel: Ideal Model

Description

BACKSAFT

References

  1. Mi, J.-G., Chen, J., Gao, G.-H., & Fei, W.-Y. (2002). Equation of state extended from SAFT with improved results for polar fluids across the critical point. Fluid Phase Equilibria, 201(2), 295–307. doi:10.1016/s0378-3812(02)00093-6
source
Clapeyron.LJSAFT — Type
LJSAFTModel <: SAFTModel

LJSAFT(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • b: Single Parameter (Float64) - Segment Volume [dm³·mol⁻¹]
  • T_tilde: Single Parameter (Float64) - Lennard-Jones attraction parameter [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter for energy(no units)
  • zeta: Pair Parameter (Float64) - Binary Interaction Parameter for volume (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • b: Pair Parameter (Float64) - Mixed segment covolume [dm³·mol⁻¹]
  • T_tilde: Pair Parameter (Float64) - Mixed Lennard-Jones attraction parameter [K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Perturbed-Chain SAFT (PC-SAFT) with Lennard-Jones potencial.

References

  1. Kraska, T., & Gubbins, K. E. (1996). Phase equilibria calculations with a modified SAFT equation of state. 1. Pure alkanes, alkanols, and water. Industrial & Engineering Chemistry Research, 35(12), 4727–4737. doi:10.1021/ie9602320
source
Clapeyron.softSAFT — Type
softSAFTModel <: SAFTModel

softSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Soft SAFT, with Lennard-Jones function from Johnson et al. (1993)

References

  1. Johnson, J. K., Zollweg, J. A., & Gubbins, K. E. (1993). The Lennard-Jones equation of state revisited. Molecular physics, 78(3), 591–618. doi:10.1080/00268979300100411
  2. FELIPE J. BLAS and LOURDES F. VEGA. (1997). Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory. Molecular physics, 92(1), 135–150. doi:10.1080/002689797170707
source
Clapeyron.softSAFT2016 — Type
softSAFT2016Model <: softSAFTModel

softSAFT2016(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Soft SAFT, with Lennard-Jones function from Thol et al. (2016)

References

  1. FELIPE J. BLAS and LOURDES F. VEGA. (1997). Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory. Molecular physics, 92(1), 135–150. doi:10.1080/002689797170707
  2. Thol, M., Rutkai, G., Köster, A., Lustig, R., Span, R., & Vrabec, J. (2016). Equation of state for the Lennard-Jones fluid. Journal of physical and chemical reference data, 45(2), 023101. doi:10.1063/1.4945000
source
Clapeyron.solidsoftSAFT — Type
solidsoftSAFTModel <: SAFTModel

solidsoftSAFT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Soft SAFT equation of state for the solid phase.

References

  1. Johnson, J. K., Zollweg, J. A., & Gubbins, K. E. (1993). The Lennard-Jones equation of state revisited. Molecular physics, 78(3), 591–618. doi:10.1080/00268979300100411
  2. FELIPE J. BLAS and LOURDES F. VEGA. (1997). Thermodynamic behaviour of homonuclear and heteronuclear Lennard-Jones chains with association sites from simulation and theory. Molecular physics, 92(1), 135–150. doi:10.1080/002689797170707
  3. Ramírez-Carpio, V., Galindo, A., & Gil-Villegas, A. (2023). Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework. Molecular Physics, 121(19–20). doi:10.1080/00268976.2023.2204150
source
Clapeyron.DAPT — Type
DAPTModel <: SAFTModel
DAPT(components; 
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • r_c: Single Parameter (Float64)
  • lambda: Single Parameter (Float64)
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • theta_c: Association Parameter (Float64)

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • r_c: Single Parameter (Float64)
  • lambda: Single Parameter (Float64)
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • theta_c: Association Parameter (Float64)

Input models

  • idealmodel: Ideal Model

Description

Doubly-Associated Perturbation Theory model. Currently only works for water.

numerically unstable

Due to its functional form, DAPT is numerically unstable. Please use big Floats for most calculations.

References

  1. Marshall, B. D. (2019). A doubly associated reference perturbation theory for water. Fluid Phase Equilibria, 500(112252), 112252. doi:10.1016/j.fluid.2019.112252
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CPA Models

Clapeyron.CPA — Type
CPAModel <: EoSModel

function CPA(components;
    radial_dist::Symbol = :CS,
    idealmodel = BasicIdeal,
    cubicmodel = RK,
    alpha = sCPAAlpha,
    mixing = vdW1fRule,
    activity = nothing,
    translation = NoTranslation,
    userlocations = String[],
    ideal_userlocations = String[],
    alpha_userlocations = String[],
    activity_userlocations = String[],
    mixing_userlocations = String[],
    translation_userlocations = String[],
    reference_state = nothing,
    verbose = false,
    assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • Tc: Single Parameter (Float64) - Critical Temperature [K]
  • a: Single Parameter (Float64) - Atraction parameter [m⁶·Pa·mol⁻¹]
  • b: Single Parameter (Float64) - Covolume [m³·mol⁻¹]
  • c1: Single Parameter (Float64) - α-function constant Parameter (no units)
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • l: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • Tc: Single Parameter (Float64) - Critical Temperature [K]
  • a: Pair Parameter (Float64) - Mixed Atraction Parameter [m⁶·Pa·mol⁻¹]
  • b: Pair Parameter (Float64) - Mixed Covolume [m³·mol⁻¹]
  • c1: Single Parameter (Float64) - α-function constant Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³·mol⁻¹]

Input models

  • idealmodel: Ideal Model
  • cubicmodel: Cubic Model

Description

Cubic Plus Association (CPA) EoS. Consists in the addition of a cubic part and an association part:

a_res(model::CPA) = a_res(model::Cubic) + a_assoc(model)

The radial_dist argument can be used to choose between a Carnahan-Starling form (CS, default) or the Kontogeorgis (KG) term, more widely known as s-CPA.

References

  1. Kontogeorgis, G. M., Michelsen, M. L., Folas, G. K., Derawi, S., von Solms, N., & Stenby, E. H. (2006). Ten years with the CPA (cubic-plus-association) equation of state. Part 1. Pure compounds and self-associating systems. Industrial & Engineering Chemistry Research, 45(14), 4855–4868. doi:10.1021/ie051305v
source
Clapeyron.sCPA — Function
sCPAModel <: CPAModel

function sCPA(components;
    idealmodel = BasicIdeal,
    radial_dist::Symbol = :KG,
    cubicmodel = RK,
    alpha = sCPAAlpha,
    mixing = vdW1fRule,
    activity = nothing,
    translation = NoTranslation,
    userlocations = String[],
    ideal_userlocations = String[],
    alpha_userlocations = String[],
    activity_userlocations = String[],
    mixing_userlocations = String[],
    translation_userlocations = String[],
    reference_state = nothing,
    verbose = false,
    assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • Tc: Single Parameter (Float64) - Critical Temperature [K]
  • a: Single Parameter (Float64) - Atraction parameter [m⁶·Pa·mol⁻¹]
  • b: Single Parameter (Float64) - Covolume [m³·mol⁻¹]
  • c1: Single Parameter (Float64) - α-function constant Parameter (no units)
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • a: Pair Parameter (Float64) - Mixed Atraction Parameter [m⁶·Pa·mol⁻¹]
  • b: Pair Parameter (Float64) - Mixed Covolume [m³·mol⁻¹]
  • c1: Single Parameter (Float64) - α-function constant Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model
  • cubicmodel: Cubic Model

Description

Simplified Cubic Plus Association (s-CPA) EoS. Consists in the addition of a cubic part and an association part:

a_res(model::CPA) = a_res(model::Cubic) + a_assoc(model)

The radial_dist argument can be used to choose between a Carnahan-Starling form (CS, default) or the Kontogeorgis (KG) term, more widely known as s-CPA. using sCPA(components, radial_dist =: CS) is equivalent to using the original CPA

References

  1. Kontogeorgis, G. M., Michelsen, M. L., Folas, G. K., Derawi, S., von Solms, N., & Stenby, E. H. (2006). Ten years with the CPA (cubic-plus-association) equation of state. Part 1. Pure compounds and self-associating systems. Industrial & Engineering Chemistry Research, 45(14), 4855–4868. doi:10.1021/ie051305v
source

Miscellaneous Models

Clapeyron.COFFEE — Type
COFFEEModel <: SAFTVRMieModel

COFFEE(components;
idealmodel = BasicIdeal,
userlocations = String[],
ideal_userlocations = String[],
reference_state = nothing,
verbose = false,
assoc_options = AssocOptions())

Input parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Single Parameter (Float64) - Segment Diameter [Å]
  • epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
  • k: Pair Parameter (Float64) (optional) - Binary Interaction Parameter (no units)
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Model Parameters

  • Mw: Single Parameter (Float64) - Molecular Weight [g·mol⁻¹]
  • segment: Single Parameter (Float64) - Number of segments (no units)
  • sigma: Pair Parameter (Float64) - Mixed segment Diameter [m]
  • epsilon: Pair Parameter (Float64) - Mixed reduced dispersion energy[K]
  • epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
  • bondvol: Association Parameter (Float64) - Association Volume [m³]

Input models

  • idealmodel: Ideal Model

Description

Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE)

References

  1. Langenbach, K. (2017). Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE). Chemical Engineering Science, 174, 40-55 (2017). doi:10.1016/j.ces.2017.08.025
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