yoelcortes
commented
1 year ago @zasddsgg, OK, cool
a) I added references to the doc. The values come from here: https://link.springer.com/article/10.1007/s10853-013-7815-6 https://www.sciencedirect.com/science/article/pii/0032386182901252 b) Good catch! I updated it. Please note that Hf you listed are for ideal gas state (not the reference phase). c) Sounds right. d) Heat of reaction is zero for that reaction (Acetate -> Acetic acid). You may have temperature change, phase change, or other reactions going on. e) BioSTEAM performs the correct calculation regardless of reference states. You can confirm this manually if you like. f, g, and h) Acetate is a liquid, not a solid. Bonds are broken to release the acetyl group. The heats related to this process is complicated, but also not significant compared to other reactions. i) Again, BioSTEAM cannot calculate heats of solution (yet), please refer to my previous answers to your questions. j) NH3, CO2, and O2 in solution are actually liquids (not gases). k) That entirely depends on the reaction and the latent heats.
Thanks,
zasddsgg
Hello, I have learned how to calculate enthalpy for different cases and the code for enthalpy calculation (https://github.com/BioSTEAMDevelopmentGroup/thermosteam/blob/master/thermosteam/free_energy.py). Could I consult you some questions about phase selection of chemicals in BioSTEAM. Thank you for your help. a) For Cp of Lignocellulosic component, 1.364 J/g/K is set. Could I consult you the source of this data? b) For HMF and AmmoniumAcetate, Hf appears to be 0, but the Hf of HMF in the NREL report is -79774.53 cal/mol and that of AmmoniumAcetate is -147163 cal/mol (page 112) c) For NH3, the default reference phase is gas. If I want to view Cp_average of NH3(l)(liquid state NH3) from 298.15K to 373.91K. Is Cn.l.T dependent_property_Integral (298.15, 373.91)/(373.91-298.15) right? For Acetate, with the reference phase as liquid, can Cn.s.T dependent_property_integral(Tref, T)/( T - Tref) be used to check the Cp_average of Acetate(s) (solid state Acetate) (whether Tm is less than or greater than Tref, Tm is less than T or greater than T)? For SuccinicAcid, phase_ref='s', can SuccinicAcid.Cn l.T_dependent_property_integral(298.15, 373.91)/(373.91-298.15) be used to check the average heat capacity of liquid SuccinicAcid (SuccinicAcid(l)) from 298.15K to 373.91K? d) I set only Acetate→Acetic acid in R201, but the Hnet of R201 seems not to be 0 (Already use the latest bioindustrial park), Acetate is the Acetic acid of replication in chemicals.py, so shouldn't Hnet be 0? e) Could I confirm with you whether my understanding is correct. For reaction Acetate→Acetic acid, the default reference phase for Acetate and Acetic acid is' l '. If I want to check the Hnet of Acetate (s) transformation into Acetic acid (l), namely Acetic acid.Hf + Acetic acid.H('l', T, P) - Acetate.Hf - Acetate.H('s,T, P). For Acetate.H('s,T, P), BioSTEAM will automatically select the formula of def Solid_Enthalpy_Ref_Liquid in free_energy.py, namely H_ref - H_int_Tm_to_T_ref_l - Hfus + Cn_s.T_dependent_property_integral(Tm, T) to calculate Acetate.H('s,T, P). For Acetate.Hf, even calculating the Hnet of solid Acetate to liquid Acetic acid, the Hf for Acetate in the default reference phase is still used (for Acetate, the default reference phase was liquid), so Hf of liquid Acetate (not Hf of solid Acetate) is used in Hnet calculation of Acetate (s)→ Acetic acid(l). f) If I want to view Hnet of Acetate (s)→ acetic acid (l) in R201, do I need to add any modifications or change Hf in addition to setting Acetate to solid state? g) For Acetate(l)→Acetic acid(l), “Acetyl groups in the hemicellulose are liberated as acetic acid”, is described in page 19 of the report. So shouldn't Acetate from the solid ingredients convert into Acetic acid, i.e. Acetate(s)→Acetic acid(l)? h) For Acetate→Acetic acid, Acetate(l)→Acetic acid(l) is adopted, while Acetate(s)→Acetic acid(l) is not used. Is it because the heat of solution of Acetate(s), namely the heat of dissolving the solid acetate into the solution was neglected. So the Acetate in the solution, namely acetate (l) was used to substitute Acetate(s) for transformation of Acetyl groups to acetic acid. i) For Sucrose -> HMF + Glucose + 2H2O, the phase of Sucrose and Glucose is also solid, but it actually seems to be a Sucrose in solution to Glucose in solution. Is it because the heat of solution for Sucrose and Glucose is ignored. So the Hnet is calculated by the Sucrose and Glucose of solid state instead of the Sucrose and Glucose in solution. j) For gases like NH3, CO2, and O2 that are dissolved in solution, when calculate the Hnet of the corresponding reaction, is it right to calculate the Hnet of the corresponding reaction using NH3(g), CO2(g), and O2(g) (use NH3(g), CO2(g), and O2(g) to replace NH3, CO2, and O2 that are dissolved in solution)? Is the enthalpy of NH3(g) the same as the enthalpy of NH3 that dissolved in solution. k) For a reaction in solution, is it ok to replace the chemical reaction in solution (the reaction of a dissolved substance) with corresponding solid or liquid or gaseous state chemical’s reaction. For the Hnet calculated by the above way, compared to the Hnet of reaction of the corresponding dissolved substance in the solution, is the only difference between these two Hnet the heat of solution of corresponding substance. Thank you for your help. Wish you a good day.