search

ClapeyronThermo / Clapeyron.jl

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
MIT License
198 stars 51 forks source link

Neon with quantum-corrected PR #208

Closed ianhbell closed 1 year ago

ianhbell commented 1 year ago

In the paper of Aasen they select the FH1 model for neon, but Clapeyron uses the empirical parameters instead. Is there a reason why? Thermopack seems to match the values in the paper

pw0908 commented 1 year ago

There wasn't a particular reason. I think we were just benchmarking and picked one set of parameters. You can specify your own set of parameters using the userlocations argument to use the FH1 set of parameters. At the end of the day, the functional form for beta remains unchanged and the AADs weren't that massively different. We couldve probably supported the explicit FH1 and FH2 forms for this cubic, but these lose the benefits of a cubic.

ianhbell commented 1 year ago

I guess my thought was if you are going to pick one it would make sense to follow their model selection to match the defaults in ThermoPack (what I am comparing against as we speak). I added this model to teqp a couple of days ago.

pw0908 commented 1 year ago

We just benchmarked against the paper at the time since there was no thermopack back then. I am wondering why the empirical model wasn't the best for all cases? Since the FH1 and FH2 are just further-constrained versions of the empirical model.

ianhbell commented 1 year ago

I agree I had the same question

pw0908 commented 1 year ago

This is more of a discussion than an issue; I'll just convert it