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notation for hydrocarbons (ethane, ethene, propane)
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Topic: notation for hydrocarbons (ethane, ethene, propane) (Read 832 times)
deso
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Posts: 9
notation for hydrocarbons (ethane, ethene, propane)
«
on:
December 11, 2015, 04:45:42 AM »
Hi All, PHREEQC notation for CH4 is C(-4)...but what about other hydrocarbons..? specifically ethane, ethene and propane.
I am wanting to generate basic species lists with some redox couples, including some hydrocarbons. I am using PHREEQC to calculate H2(g) and HS-. On the chance that there is some AOM of ethane (for one sample) I wondered if that effects the H2(g) speciation.
Perhaps the databases don't account for this reaction/hydrocarbon species...?
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dlparkhurst
Top Contributor
Posts: 1183
Re: notation for hydrocarbons (ethane, ethene, propane)
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Reply #1 on:
December 11, 2015, 09:00:35 AM »
llnl.dat has thermodynamic data for CH4 [C(-4)], C2H6 [C(-3)], and C2H4 [C(-2)]. It is possible to calculate pe for each of the redox couples (in the "Redox couples" section of the output) with a SOLUTION definition.
It is also possible to calculate the equilibrium distribution (the MIX calculation is one way). I am not sure I believe the calculation (thermodynamic data); it oxidizes all of the methane to ethane.
SOLUTION
pH 7
C(4) 1
C(-2) .001
C(-3) .001
C(-4) .5
END
MIX
1 1
END
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notation for hydrocarbons (ethane, ethene, propane)