Analysis

Sigma profile

The sigma profile of a mixture can be calculated with:

PROPERTY sigmaprofile
{Nprofile nprofile}
{SigmaMax sigmamax}
End

In case of a mixture the mole fraction of each compound in the mixture should be given with the subkey FRAC1 of the key COMPOUND for this compound.

The sigma profile pure compounds can be calculated with:

PROPERTY puresigmaprofile
{Nprofile nprofile}
{SigmaMax sigmamax}
End
nprofile

Number of data points for which to calculate the sigma profile. default value 50.

sigmamax

The sigma profile is calculated between -sigmamax and sigmamax. Default value 0.025.

The hydrogen bonding part (HB) of the sigma profile(s) will also be calculated. In case of a COSMO-SAC 2013-ADF calculation also the OH component of hydrogen bonding (HB-OH) is calculated, and the other type component of hydrogen bonding (HB-OT) is calculated.

Links COSMO-RS GUI tutorial: sigma profile [1]

Sigma potential

The sigma potential of a mixture can be calculated with:

PROPERTY sigmapotential
{Nprofile nprofile}
{SigmaMax sigmamax}
End

In case of a mixture the mole fraction of each compound in the mixture should be given with the subkey FRAC1 of the key COMPOUND for this compound.

The sigma profile pure compounds can be calculated with:

PROPERTY puresigmapotential
{Nprofile nprofile}
{SigmaMax sigmamax}
End
nprofile

Number of data points for which to calculate the sigma potential. default value 50.

sigmamax

The sigma potential is calculated between -sigmamax and sigmamax. Default value 0.025.

Links COSMO-RS GUI tutorial: sigma potential [1]