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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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Example on how to optimize parameters (m, sigma, epsilon_k) of PC-SAFT #168

Closed RayleighSun closed 1 year ago

RayleighSun commented 1 year ago

Dear Dr. Rehner and Dr. Bauer, is there a program to optimize the three parameters (m, sigma, epsilon_k) related to PC-SAFT, say propane, with the experimental data of vapor pressure and saturated liquid density as input? @g-bauer @prehner

g-bauer commented 1 year ago

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.

RayleighSun commented 1 year ago

That's perfect! Thanks!