search

feos-org / feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory
Other
108 stars 22 forks source link

association scheme variables Na, Nb, Nc #220

Closed iurisegtovich closed 6 months ago

iurisegtovich commented 6 months ago

hi, i have a question regarding association scheme variables Na, Nb, Nc:

from "rehner2020.json", water _2B, _3B and _4C, I understand that NA is the number of electron accepting sites (~H) and NB is the number of electron donating sites ( ~O: ), but what is the NC field (currently set to default zero)?

rehner2020_water4c

as I understand, all interactions are calculated from a single couple of parameters for each molecule (kappa_ab and epsilon_k_ab) and these sites numbers and its intrinsic characteristics.

thanks,

iuri.

g-bauer commented 6 months ago

Hi Iuri,

@prehner created a nice representation here. Does that help?

iurisegtovich commented 6 months ago

yes, that material is exactly what i was looking for, thanks! :)

On Mon, Jan 15, 2024, 22:11 Gernot Bauer @.***> wrote:

Hi Iuri,

@prehner https://github.com/prehner created a nice representation here https://feos-org.github.io/feos/theory/models/association.html. Does that help?

— Reply to this email directly, view it on GitHub https://github.com/feos-org/feos/issues/220#issuecomment-1892931842, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACTMSVMSRPIBSWMTLH36AUDYOXHVBAVCNFSM6AAAAABB3ZZHJ2VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTQOJSHEZTCOBUGI . You are receiving this because you authored the thread.Message ID: @.***>

g-bauer commented 6 months ago

Great, I'm closing this issue. We can open it again if new questions come up.