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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