Regarding regress pure component param and interaction param for new components

[funkvps]

Hello, maybe not suitable for posting here.
I'm currently wondenring for a new component such as H2O2, if I need to regress and check the phase equilibrium between H2O2 and methanol.

The first step is try to add a new componetn H2O2 into the database along with the regressed pure component data. From the group point of view, will H2O2 = OH + OH work? if this works, than maybe we need to follow the example 14_fit_phase_equilibria_cross_association_water_ethanol?

Thansk.

[gustavochm]

Hi Funkps,

I;m not really sure if H2O2 has been modelled before in the literature but my guess is that it should be treated similar as water. That is for SAFT-gamma-Mie, to define a new group 'H2O2', you would need PVT data to fit the molecular parameters. Also, you should have to decide which association scheme to use.
If you use a single group for H2O2 the treatment for both SAFT-VR-Mie and SAFT-Gamma-Mie its the same.

Hope that's helps,
Gustavo

[funkvps]

Hi, thanks for advice. H2O2 has not been modelled before using saft in the literature. I'll try to treated differently just like h2o. And it seems just like h2o, there will be a lot of work to do for adding the Interaction param between h2o2 and other specifices.