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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• vol: Single Parameter (Float64) - Segment Volume [dm^3]
• epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
• k: Pair Parameter (Float64) (optional) - Binary Interaction Paramater (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 [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• vol: Single Parameter (Float64) - Segment Volume [dm^3]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• vol: Single Parameter (Float64) - Segment Volume [dm^3]
• epsilon: Single Parameter (Float64) - Reduced dispersion energy [K/mol]
• k: Pair Parameter (Float64) (optional) - Binary Interaction Paramater (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]
• 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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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)
• dipole: Single Parameter (Float64) - Dipole moment [D]
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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)
• dipole: Single Parameter (Float64) - Dipole moment [D]
• quadrupole: Single Parameter (Float64) - Quadrupole moment [DA°]
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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 [DA°]
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume

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

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]
• m: Single Parameter (Float64) - Number of segments (no units)
• sigma: Single Parameter (Float64) - Segment Diameter [A°]
• epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
• dipole: Single Parameter (Float64) - Dipole moment [D]
• k: Pair Parameter (Float64) - Binary Interaction Paramater (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• m: Single Parameter (Float64) - Number of segments (no units)
• sigma: Single Parameter (Float64) - Segment Diameter [A°]
• epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
• dipole: Single Parameter (Float64) - Dipole moment [D]
• k: Pair Parameter (Float64) - Binary Interaction Paramater (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• m: 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) - Binary Interaction Paramater (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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) - Constant binary Interaction Paramater (no units)
• kT: Pair Parameter (Float64) - T-dependent inary Interaction Paramater [K^-1]
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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 Paramater (no units)
• kT: Pair Parameter (Float64) - T-dependent inary Interaction Paramater [K^-1]
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume

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

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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• sigma: Single Parameter (Float64) - Segment Diameter [A°]
• epsilon: Single Parameter (Float64) - Reduced dispersion energy [K]
• delta: Single Parameter (Float64) - Critical volume displacement (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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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]
• delta: Single Parameter (Float64) - Critical volume displacement (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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 [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]
• theta_c: Association Parameter (Float64)

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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
• 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.

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

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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• b: Single Parameter (Float64) - Segment Volume [dm^3/mol]
• T_tilde: Single Parameter (Float64) - Lennard-Jones attraction parameter [K]
• k: Pair Parameter (Float64) (optional) - Binary Interaction Paramater for energy(no units)
• zeta: Pair Parameter (Float64) - Binary Interaction Paramater for volume (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [K]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• segment: Single Parameter (Float64) - Number of segments (no units)
• b: Pair Parameter (Float64) - Mixed segment covolume [dm^3/mol]
• 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

Input models

• idealmodel: Ideal Model

Description

Perturbed-Chain SAFT (PC-SAFT)

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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). Modelling the solid–liquid–vapour phase behaviour ofn-alkanes in a TPT-1framework. 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

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]
• 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: Single Parameter (Float64) - Soft Well range parameter (no units)
• k: Pair Parameter (Float64) (optional) - Binary Interaction Paramater (no units)
• l: 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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

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]
• 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

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

SAFTVRQMieModel <: SAFTVRMieModel

SAFTVRQMie(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]
• segment: Single Parameter (Float64) - Number of segments (no units)
• sigma: Single Parameter (Float64) - Segment Diameter [A°]
• 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]
• 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, it uses the second order Feynman–Hibbs corrections to the Mie Potential

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

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]
• 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

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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 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)

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]
• 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

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

Input models

• idealmodel: Ideal Model

Description

SAFT-γ-Mie EoS

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

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]
• 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

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

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

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]
• r_c: Single Parameter (Float64)
• lambda: Single Parameter (Float64)
• 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]
• theta_c: Association Parameter (Float64)

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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.

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

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]
• Tc: Single Parameter (Float64) - Critical Temperature [K]
• a: Single Parameter (Float64) - Atraction parameter [m^6*Pa/mol]
• b: Single Parameter (Float64) - Covolume [m^3/mol]
• c1: Single Parameter (Float64) - α-function constant Parameter (no units)
• k: Pair Parameter (Float64) (optional) - Binary Interaction Paramater (no units)
• l: 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• Tc: Single Parameter (Float64) - Critical Temperature [K]
• a: Pair Parameter (Float64) - Mixed Atraction Parameter [m^6*Pa/mol]
• b: Pair Parameter (Float64) - Mixed Covolume [m^3/mol]
• c1: Single Parameter (Float64) - α-function constant Parameter (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [J]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

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

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]
• Tc: Single Parameter (Float64) - Critical Temperature [K]
• a: Single Parameter (Float64) - Atraction parameter [m^6*Pa/mol]
• b: Single Parameter (Float64) - Covolume [m^3/mol]
• c1: Single Parameter (Float64) - α-function constant 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• a: Pair Parameter (Float64) - Mixed Atraction Parameter [m^6*Pa/mol]
• b: Pair Parameter (Float64) - Mixed Covolume [m^3/mol]
• c1: Single Parameter (Float64) - α-function constant Parameter (no units)
• epsilon_assoc: Association Parameter (Float64) - Reduced association energy [J]
• bondvol: Association Parameter (Float64) - Association Volume [m^3]

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

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]
• 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]

Model Parameters

• Mw: Single Parameter (Float64) - Molecular Weight [g/mol]
• 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

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