Conceptual Models > Database selection and modification
数据库添加新物种
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Mr.white:
I am currently simulating the underground diffusion process of methane, ethane, and propane. Since methane is already included in the database, I added ethane data mimicking the format used for methane. What should be the valence setting for propane? How do I add propane as a species? Why do I still get the following error message?
C(-4) CH4 0 CH4
C(-3) C2H6 0 C2H6
C() C3H8 0 C3H8
ERROR: Elements in species have not been tabulated, C2H6.
ERROR: Reaction for species has not been defined, C2H6.
dlparkhurst:
I do not think you want to have equilibrium between C1, C2, and C3; I think you want to treat them as inert relative to each other and to the rest of the carbon (C) system.
If I am correct about assumptions, then you should probably define three separate elements:
--- Code: ---SOLUTION_MASTER_SPECIES
[C1] [C1] 0 12.0111 12.0111
[C2] [C2] 0 24.0222 24.0222
[C3] [C3] 0 36.0333 36.0333
SOLUTION_SPECIES
[C1] = [C1]
log_k 0
[C2] = [C2]
log_k 0
[C3] = [C3]
log_k 0
END
--- End code ---
dlparkhurst:
I should add that the previous post ignores the species of ethane with two 13C, and the the species of propane with two 13C and three 13C.
Mr.white:
your feedback is very valuable.thank you!!!
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