数据库添加新物种

[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: [Select]

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

[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!!!