Difference between revisions of "H3OION in MSE databank"
(Created page with "==Reference state properties for H3OION== H3OION was added to MSE databank about 10 years ago by Ron. The equations used were as follows to fit the H3O data. Please note t...") |
(→Reference state properties for H3OION) |
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| − | H3OION was added to MSE databank about 10 years ago | + | H3OION was added to MSE databank about 10 years ago. |
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The equations used were as follows to fit the H3O data. Please note that all data used for the hydronium ion was generated using OLI software. | The equations used were as follows to fit the H3O data. Please note that all data used for the hydronium ion was generated using OLI software. | ||
| − | EQUILIBRIUM | + | '''EQUILIBRIUM |
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H2O=HION+OHION | H2O=HION+OHION | ||
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H3OION=HION+H2O | H3OION=HION+H2O | ||
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EQUATIONS | EQUATIONS | ||
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DEFINE KH3OIONE=EXP(KH3OION) | DEFINE KH3OIONE=EXP(KH3OION) | ||
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DEFINE DENGCC=0.001*DENMAS | DEFINE DENGCC=0.001*DENMAS | ||
| − | END | + | |
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| + | '''END | ||
The hydronium ion was added as a new species when H+ ion existed in the software too. The presence of both forms of Hydrogen ion could have affected the reference state property values and Helgeson Equation of state parameter values for Hydronium ion. | The hydronium ion was added as a new species when H+ ion existed in the software too. The presence of both forms of Hydrogen ion could have affected the reference state property values and Helgeson Equation of state parameter values for Hydronium ion. | ||
By convention all ref state property and parameter values for H+ ion are assumed to be zero. | By convention all ref state property and parameter values for H+ ion are assumed to be zero. | ||
| − | Hence | + | |
| − | Then H3O+ = H2O | + | Hence |
| + | * If H3O+ = H2O + H+ | ||
| + | * Then H3O+ = H2O | ||
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Basically in OLI software , after above mentioned fitting occurred, it was assumed that the ref state property values for hydronium ion to be equal to properties of water. | Basically in OLI software , after above mentioned fitting occurred, it was assumed that the ref state property values for hydronium ion to be equal to properties of water. | ||
However when you look at these components in ESP , you might observe a slight divergence in the values for hydronium ion from that of H2O. This is because when the data was being fit, it was tried to fit over a large range of temperature and pressure. And with above mentioned equations, it can be seen that the equilibrium constant was defined manually. | However when you look at these components in ESP , you might observe a slight divergence in the values for hydronium ion from that of H2O. This is because when the data was being fit, it was tried to fit over a large range of temperature and pressure. And with above mentioned equations, it can be seen that the equilibrium constant was defined manually. | ||
Hence in the course of the data fit and K tending towards numeric value one, the ref state property values for hydronium ion diverged. But they could be safely assumed to be as closely predicted near water properties. | Hence in the course of the data fit and K tending towards numeric value one, the ref state property values for hydronium ion diverged. But they could be safely assumed to be as closely predicted near water properties. | ||
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| + | [[Category:Tips]] | ||
| + | [[Category: Thermodynamics]] | ||
Latest revision as of 13:28, 17 October 2014
Reference state properties for H3OION
H3OION was added to MSE databank about 10 years ago.
The equations used were as follows to fit the H3O data. Please note that all data used for the hydronium ion was generated using OLI software.
EQUILIBRIUM
H2O=HION+OHION
H3OION=HION+H2O
EQUATIONS
DEFINE KH3OIONE=EXP(KH3OION)
DEFINE DENGCC=0.001*DENMAS
END
The hydronium ion was added as a new species when H+ ion existed in the software too. The presence of both forms of Hydrogen ion could have affected the reference state property values and Helgeson Equation of state parameter values for Hydronium ion. By convention all ref state property and parameter values for H+ ion are assumed to be zero.
Hence
- If H3O+ = H2O + H+
- Then H3O+ = H2O
Basically in OLI software , after above mentioned fitting occurred, it was assumed that the ref state property values for hydronium ion to be equal to properties of water. However when you look at these components in ESP , you might observe a slight divergence in the values for hydronium ion from that of H2O. This is because when the data was being fit, it was tried to fit over a large range of temperature and pressure. And with above mentioned equations, it can be seen that the equilibrium constant was defined manually. Hence in the course of the data fit and K tending towards numeric value one, the ref state property values for hydronium ion diverged. But they could be safely assumed to be as closely predicted near water properties.
