Methods and EoS implemented in ThermoFun

Substances

• Heat Capacity integration Cp = f(T)
• Molar volume integration V = f(P,T)
• Birch-Murnaghan, Cp and V integration
  • Holland and Powell Birch-Murnaghan
  • integration of heat capacity with Landau contribution
  • Gottschalk Birch-Murnaghan
• Berman dVdP
• HKF (Helgeson-Kirkham-Flowers)
• Akinfiev-Diamond nonelectrolyte model
• Holland and Powell (1998) modified density model for aqueous species
• Anderson et al. (1991) density model for aqueous species

Reactions

• ΔrCp = f(T); ΔrG = f(T); logK = f(T); ΔrV = f(T);
• Marshall-Franck density model
• Modified Ryzhenko-Bryzgalin (MRB) model
• Dolejs and Manning (2010) density model (total dissolved solutes)
• Temperature extrapolations
  • One term (constant logK when ΔrH = 0 or ΔrH = ΔrG = constant when ΔrS = 0)
  • Two terms (Van’t Hoff, ΔrCp = 0)
  • Three terms (constant ΔrCp)

Fluid EoS

• Churakov-Gottschalk (CG)
• Peng-Robinson
• Peng-Robinson-Stryjek-Vera
• Compensated Redlich-Kwong
• Soave-Redlich-Kwong
• Sterner-Pitzer

H2O EoS

• Haar-Gallagher-Kell (HGK)
• IAPWS Formulation-1995
• PVT Zhang and Duan (2005)
• Idea Gas Wolley
• Dielectric constant
  • Johnson and Norton (1992)
  • Fernandez et al. (1997)
  • Sverjensky et al. (2014)