Kinetics of Formic Acid at High Pressure and Temperature
Abstract
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-simultaneous high-pressure FTIR and Raman spectroscopy. We discuss, in detail, the implications our experimental observations provide in relation to computed reaction timescales and dominant species employed in our model.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2004
- Bibcode:
- 2004APS..MARB28012H