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Suboptions of the solub=i or nsolub=namei command are:
liquid
Optional for solub computations: Computed liquid solubilities
only: Heats of fusion for all compounds are assumed to be zero.
iterative[=thresh_solub]
Optional for solub
computations: Refine the computed
solubilities iteratively, i.e. iterate the mixture computations for
each compound until the difference of the computed solubility
log(xS) of the compound differs less than threshold value
thresh_solub from log(xS) of the last iteration. If no argument
is given with the iterative command, COSMOtherm will use
the default value of thresh_solub=1.0d-5, i.e. of 10-5 log(xS)
units. The optional argument thresh_solub is expected as a
real number larger than zero.
SLESOL
Optional for solub computations: solve the solid-liquid (SLE)
and/or liquid-liquid (LLE) equilibrium conditions to obtain the
solubility value. The SLESOL option can be used as an
alternative to the iterative refinement option. Both options
are mutually exclusive.
pr_ni
Optional for solub computations with iterative refinement
or SLESOL: In addition to the iteratively refined solubilities,
print the noniterative (zero-order guess) solubility values to
additional columns of the table file.
pr_rs
Optional
for
solub
computations
without
iterative
refinement: In addition to regular, absolute solubilities, print
the relative solubility values to additional columns of the table
file.
max_iterations=i
Optional for iterative solub computations: Give the maximum
number of iterations i that are used in the iterative refinement
procedure for the solubility. Default value of max_iterations
is 999. Argument i is expected as an integer number larger
than one.
solQSPR={c1 c2 c3 c4 c5}
Optional for solub computations: Give the parameters for the
or
QSPR approach for the free energy of fusion. The arguments
solQSPR_SI={c1 c2 c3 c4 c5}
are expected as real numbers. The parameters are expected to
be used with energy values in [kcal/mol] and volumes in [Å 3].
For the solQSPR_SI command, they are expected to be used
with energy values in [kJ/mol] and volumes in [nm 3] (i.e. in the
SI-unit frame).
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