Example on how to optimize parameters (m, sigma, epsilon_k) of PC-SAFT
RayleighSun opened this issue · comments
Hi!
Better documentation for parameter adjustment is a topic we are currently working on. Until a properly documented notebook is added to this repository, I created a (undocumented) example here.
It uses data from the NIST WebBook (for hexane) and includes some Gaussian distortion to simulate statistical uncertainties to highlight robust regression. It also utilizes the Estimator
and DataSet
structures that FeOs provides to make working with experimental data easier. Hope it helps.
Edit: The example uses vapor pressure and liquid density (given temperature and pressure). You can also use saturated liquid densities (as function of temperature). To do that, use the DataSet.equilibrium_liquid_density
constructor and add this data set to the Estimator
object.
That's perfect! Thanks!