About the state of the implemented eCPA model

[tinibi98]

I just started looking into modeling electrolytes with eCPA and was wondering whether the model that has been implemented on the Electrolytes branch worked for NaCl-H2O mixtures' osmotic coefficients and activity coefficients. Thanks a lot for this open source project!

[pw0908]

It's been a long while since we've modified the Electrolyte branch. Odds are, if you were to clone it on its own, it would work, but there's no guarantees...

I did implement and benchmark eCPA on that branch ages ago and that was for the NaCl+water system, so I know it works for that.

[tinibi98]

That is what I thought when I found that paper. I do not need to use eCPA, it was just the first thing I discovered when it came to EoSs for electrolytes. Does ePCSAFT perform in a similar way? On the long run I would like to model gas solubilities with the eEoS. Can you recommend any paper to read into it so that I can use Clapeyron's ePCSAFT? Which commit should I try to use?

[pw0908]

ePCSAFT performs very similarly to eCPA. Im not quite sure which one has more parameters, but you can find the relevant literature here: https://www.sciencedirect.com/science/article/pii/S0263876214002469. I still need to look into our implementation to make sure we have the right one. I do know we have both SAFT-VRE Mie and eSAFT-VR Mie (you can find details on both here: https://www.sciencedirect.com/science/article/pii/S0378381221003198).

In all of these approaches, you can model gas solubilities.

[tinibi98]

Thanks again, I will have a look into these recommendations. Once you figured out your implementation, it would be also very interesting to learn, how osmotic coefficients are computed with Clapeyron for these specfic eEoS. At this point I should probably introduce myself: My name is Tim and I am a PhD student from Germany who wants to model thermodynamically consistent fluid flows with the lattice Boltzmann method. This is why I am that interested.

[pw0908]

Nice to meet you Tim! Im hoping to get back to electrolytes after AIChE in Early November. I could've sworn I had implemented osmotic coefficients but it seems I only did so locally. Ill let you know once this has been implemented.

Very brave of you to try and include these models within fluid flow simulations! Are you planning to implement this in Julia as well?

[tinibi98]

Looking forward to hearing from you in November! The LBM code I am using and also developing is an OpenSource project of my group called "OpenLB", a C++ library, see openlb.net .