fluid-solvent

Syntax:

fluid-solvent [<name>=H2O] [<concentration>=bulk] [<functional>=ScalarEOS] [<key1> <value1>] ...

Description:

Add solvent component to fluid, where <name> may be one of:

• CarbonDisulfide
• CCl4
  
• CH2Cl2
  
• CH3CN
  
• CHCl3
  
• Chlorobenzene
  
• DMC
  
• DMF
  
• DMSO
  
• EC
  
• Ethanol
  
• EthyleneGlycol
• EthylEther
  
• Glyme
  
• H2O
  
• Isobutanol
  
• Methanol
  
• Octanol
  
• PC
  
• THF
  

The concentration may be specified explicitly in mol/liter or set to 'bulk' to use bulk fluid value. For classical DFT fluids, the excess functional may be one of BondedVoids|FittedCorrelations|MeanFieldLJ|ScalarEOS.

Optional component properties may be overridden using an arbitrary number of <key> <value> pairs. Possible keys and value types are:

• epsBulk : bulk dielectric constant
• epsInf : optical-frequency dielectric constant
• epsLJ : Lennard-Jones well depth for Mean-Field LJ excess functional
• Nnorm : unit cell molecule count constraint
• pMol : dipole moment of each molecule in e-bohr
• poleEl : electronic response Lorentz poles with parameters ( omega0[eV] gamma0[eV] A0 ). [specify multiple times for several poles, with A0 adding up to 1]
• Pvap : vapor pressure in Eh/bohr^3
• quad_nAlpha : number of alpha samples for Euler quadrature
• quad_nBeta : number of beta samples for Euler quadrature
• quad_nGamma : number of gamma samples for Euler quadrature
• representation: ideal gas representation:
  • MuEps
    
  • Pomega
    
  • PsiAlpha
• Res : electrostatic radius of solvent (derived from nonlocal response) in bohrs
• Rvdw : effective van der Waals radius of the fluid (derived from equation of state) in bohrs
• s2quadType : orientation quadrature type:
  • 10design60
  • 11design70
  • 12design84
  • 13design94
  • 14design108
  • 15design120
  • 16design144
  • 17design156
  • 18design180
  • 19design204
  • 20design216
  • 21design240
  • 7design24
    
  • 8design36
    
  • 9design48
    
  • Euler
    
  • Icosahedron
  • Octahedron
  • Tetrahedron
• sigmaBulk : bulk surface tension in Eh/bohr^2
• tauNuc : nuclear motion damping time (in Eh^-1 atomic units): rotational for solvents, translational for ions
• translation : translation operator type:
  • ConstantSpline
  • Fourier
    
  • LinearSpline
    

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     pcm-variant

Forbids:     (None)

Allow multiple:    yes

Default:

fluid-solvent H2O 55.338 ScalarEOS \
    epsBulk 78.4 \
    pMol 0.92466 \
    epsInf 1.77 \
    Pvap 1.06736e-10 \
    sigmaBulk 4.62e-05 \
    Rvdw 2.61727 \
    Res 1.42 \
    tauNuc 343133 \
    poleEl 15 7 1

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