I have a few questions about how act2 calculates e-pH diagrams.
1- I had a similar question/problem with Fact database before about OH[-] ion reference state?. Does act2 use gas or aqueous state as a reference for OH[-]?. Also what reference state does act2 use for carbonate and bicarbonate?
2- I attached the pourbaix diagram for ethanol with this message. However, I could not get the same diagram when I use the "fact" database. Am I missing something about the activity of ionic species? I make my calculations using excel but I use 1 for activity of all ionic, gas and liquid species. In attached file I have E vs A+B*pH equations and they differ a little from act2 results.
3- I am trying to calculate E-pH diagram for ethanol, methane, CO2, HCO3[-], CO3[-2] etc. ? I cannot get the equilibrium between ethanol methane and the other 3 at the same time? what is the problem? I used the organic materials database but I could not get that. I had to suppress carbon from database but when I have both CH4 and C2H5OH the diagram does not show ethanol. When I suppress CH4 then it shows ethanol. Does that mean there is no equilibrium between ethanol and methane at all? I need help with that. My diagram is attached to this e-mail. I appreciate any help or comments.
best wishes,
Dr. Muhsin IDER
Usak University
ethanol pourbaix.xlsx