Effect of temperature on quantitative structure/reactivity correlations for hydrocracking polynuclear aromatics
Conference
·
OSTI ID:214786
- Univ. of Delaware, Newark, DE (United States)
- Mobil Research and Development Corp., Paulsboro, NJ (United States)
The hydrocracking reactions of phenanthrene and naphthalene were studied over a NiW/USY catalyst in a 1L batch autoclave at 68.1 bar hydrogen partial pressure, in the temperature interval 300{degrees}C-370{degrees}C. Parameter estimation to their hydrocracking pathways using a Langmuir-Hinshelwood-Hougen-Watson rate expression led to quantitative reaction networks. The variation in temperature offered information on 576 Arrhenius and van`t`Hoff parameters for rate, equilibrium, and adsorption constants. The number of parameters was reduced by the development of temperature-independent structure/reactivity correlations. A positive correlation was revealed between activation energies and pre-exponential factors for both isomerization and ring opening reactions. A compensation correlation for the calculation of standard isomerization and ring opening entropies was formulated based on the corresponding standard enthalpies. A total of 576 rate, equilibrium and adsorption parameters were thus summarized into just 18 Quantitative Structure/Reactivity Correlations parameters. Such correlations may provide a reasonable first-order estimate of parameters for molecules with known structure but unknown reactivity, with the use of simple semi-empirical molecular orbital calculations.
- OSTI ID:
- 214786
- Report Number(s):
- CONF-950801--
- Country of Publication:
- United States
- Language:
- English
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