Theoretical and Experimental Characterization of Dicyclopentadiene Reactivity
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Reactive chemical hazards have been a significant concern in the chemical process industries. Reactive chemicals have caused many catastrophic disasters in industries that deal with the storage, handling or manufacturing chemicals which resulted in loss of lives and property. In a report by U.S Chemical Safety and Accident Investigation Board about 167 incidents from 1980 to 2001 is attributed to reactive chemical hazards. About 35% of the incidents were due to thermal runaway reactions. One significant reactive compound that has seldom been studied is dicyclopentadiene despite its extensive use. Dicyclopentadiene is an important cyclic olefin, obtained from naphtha or crude feedstock and used industrially for manufacturing specialty polymers, pigments, and as a starting material for high density fuels. Dicyclopentadiene was involved in a catastrophic incident in the Netherlands which resulted in about 3 casualties and huge environmental incidents. This incident was attributed to a thermal runaway which led to explosion of the reactor which destroyed the whole facility. In this work the thermal stability of dicyclopentadiene system is studied under various conditions using both theoretical and experimental techniques. Theoretically, computational quantum chemistry is used to study the thermodynamics of some of the elementary reaction mechanisms. The reaction energies of various dicyclopentadiene reaction pathways are estimated and the “onset” temperature of a possible runaway is calculated using established correlation. Experimentally, the Reactive Systems Screening Tool (RSST) is used to experimentally study the runaway of dicyclopentadiene. The onset temperature, self-heat rate and the temperature ramps were determined under the presence of different solvent systems and the effect of the systems on the runaway is studied. The energy of the exotherm is calculated from experimental analysis of the RSST, under various conditions.
Reactive Systems Screening Tool
Narayan, Adithyaram (2015). Theoretical and Experimental Characterization of Dicyclopentadiene Reactivity. Master's thesis, Texas A & M University. Available electronically from