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Further Testing of the Fullerene Formation Mechanism with Predictions of Temperature and Pressure Trends by Christopher J. Pope; Jack B. Howard is a Engineering article available to read on EtoBox.

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A previously published detailed kinetic mechanism for Ceo and C70 formation in flames is explored beyond the previously performed preliminary test of kinetic plausibility. Consideration of the sensitivity of model predictions to rate coefficients for the specific reaction types shows that the only remaining area of uncertainty is in how the forward rates of the individual C2H~ addition/rng-formafion reactions are affected by the varying amounts of curvature-induced strain introduced. An overall test of the mechanism's sensitivity to the thermochemical properties of the species reinforces the kinetic plausibility of the mechanism by confirming that none of the reactions in the mechanism has an insuperable thermodynamic barrier. The mechanism's ability to predict trends with temperature and pressure is limited by the simplified modeling approach used. Existing data are consistent with maxima in fullerene formation with respect to both temperature and pressure. The mechanism predicts a maximum fullerene formation rate near 2100 K, reflecting competition between processes accelerated by higher temperatures (H abstraction and intramolecular rearrangements) and processes thermodynamicall

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Author

Christopher J. Pope; Jack B. Howard

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd; Elsevier BV (ISSN 1540-7489)

Published

1994

Language

EN

Field

Engineering (Physical Sciences)