JDFTx  1.2.1
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fluid-cation

Syntax:

fluid-cation <name> <concentration> [<functional>=MeanFieldLJ] [<key1> <value1>] ...

Description:

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

  • H3O(4H2O)+
  • H3O+
  • K(6H2O)+
  • K+
  • Na(6H2O)+
  • Na+

The concentration must be specified explicitly in mol/liter. 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. See command fluid-solvent for a description of adjustable properties.

Properties:

Requires:     fluid-solvent

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

Back to: Input file documentation or Index of commands