Lumping secondary reactions

This computer program generates detailed primary mechanisms of oxidation and combustion reactions of alkanes and lumped secondary mechanisms of the primary products formed. It is interfaced with the KERGAS reaction database and the THERGAS, KINBEN and KINCOR computer programs. It produces reaction models (mechanisms, thermodynamic and kinetic data) which can be used directly in the CHEMKIN computer programs. 

The secondary reactions (a number of complex reactions including the reduction of nitric acid and hydrogen evolution) are lumped together under the partial current density ig (see also Section 1.4.2), where ... 

These authors31 also reported that the desulphonylation reaction of the mixture of 19 and 32 was endothermic by 3.6kcalmol-1 and resulted in a mixture of primary and secondary chlorododecanes (33 and 34) they could also form by direct chlorination of the hydrocarbon. The heat of formation of 1-chlorododecane (33) is well established as —93.8 + 0.6 kcal mol l. Let us assume that the difference between heats of formation of isomeric primary and secondary chlorides is a constant, and so <5A/Jf(lq, 33, 34) = <5AHf(lq, n-PrCl, i-PrCl) = 2.7 + 0.5 kcal mol-1. [Interestingly, there are no reliable data for any isomeric pair of alkyl chlorides save these propyl chlorides—for 1- and 2-chlorobutane 35a and 35b, <5AHf(lq, 35a, 35b) = 1.1 + 2.0 kcal mol - The heats of formation of any of the various liquid secondary chlorododecanes lumped together here as 34 are all ca... 

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