JDFTx  1.2.1
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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
  • 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
  • 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

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