287019 Feasible Pathways of HBr Formation

Tuesday, October 30, 2012: 5:15 PM
320 (Convention Center )
L. T. Fan1, Shahram Shafie1, Botond Bertok2 and Ferenc Friedler2, (1)Department of Chemical Engineering, Kansas State University, Manhattan, KS, (2)Department of Computer Science, University of Pannonia, Veszprém, Hungary

The formation of HBr has long been widely regarded as proceeding via a chain-reaction pathway comprising the initiation step, activated catalytically, thermally, electrically, photonically or collisionally, the propagation steps, and termination step. In recent years, however, it has been recognized that this chain-reaction pathway or mechanism does not give rise to stoichiometrically closure, thereby violating the axiomatic laws of mass conservation and stoichiometric constraint of chemical reactions. Proposed herein is a novel chain-reaction mechanism involving the activation of hydrogen in addition to that of bromine to initiate the chain. By resorting to the mathematically rigorous, graph-theoretic algorithmic method based on a unique bipartite graph, P-graph (process graph), two stoichiometrically feasible independent pathways and one acyclic combined pathway have been obtained from this novel chain-reaction mechanism. The algorithmic method deployed is based on the two sets of axioms, one being the set of 6 axioms of feasible reaction pathways and the other being the set of 7 axioms of combinatorially feasible networks, and graph representation of reaction steps in terms of P-graphs.

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See more of this Session: Reaction Path Analysis I
See more of this Group/Topical: Catalysis and Reaction Engineering Division