Kinetics of Formic Acid at High Pressure and Temperature* [electronic resource]
We have developed a detailed kinetic model to follow the decomposition of formic acid at modestly high pressures (1-10 GPa) and temperature (500-1000K) and further include our refinement of a fluid exponential-6 equation of state for formic acid and corresponding reaction species. We also include th...
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| Online Access: |
Online Access (via OSTI) |
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| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2003.
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| Subjects: |
| Summary: | We have developed a detailed kinetic model to follow the decomposition of formic acid at modestly high pressures (1-10 GPa) and temperature (500-1000K) and further include our refinement of a fluid exponential-6 equation of state for formic acid and corresponding reaction species. We also include the effects of bimolecular and water catalyzed reactions, calculated from ab initio molecular orbital calculations. We present a comparison between our simulations and experimental observations made using near- near-simultaneous high-pressure FTIR and Raman spectroscopy. We discuss, in detail, the simultaneous implications our experimental observations provide in relation to computed reaction timescales and dominant species employed in our model. |
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| Item Description: | Published through SciTech Connect. 11/18/2003. "ucrl-conf-201055" Presented at: American Physical Society March Meeting, Montreal, Canada, Mar 22 - Mar 26, 2004. Montgonery, W B; Melius, C F; Goncharov, A F; Zaug, J M; Fried, L E; Howard, W M. |
| Physical Description: | PDF-file: 3 pages; size: 24.3 Kbytes. |