Modeling the formation of 2,3,7,8-tetrachlorodibenzo-p-dioxin in the historical manufacture of 2,4,5-trichlorophenol

Kinetics of the parallel-consecutive bimolecular reaction: a solution to the inverse problem involving the Lambert-W function

“…Mono-adduct g = C/B 0 (7) Rate quotient k = k 2 /k 1 (8) where A, B and C are concentrations, A 0 and B 0 are initial concentrations, a, b and g are fractional concentrations, and k 1 and k 2 are rate constants for the two steps, respectively. As has been discussed elsewhere, there are no closed form solutions to the differential rate eqn (1)-( 4), which would be required to exactly express the integrated, time-dependent rate equations.…”

“…There have been various approaches to the inverse problem of the parallel consecutive bimolecular reaction, and there are many examples of such reactions. [3][4][5][6][7][8][9][10][11][12][13][14] Probably the most frequently reported data analysis methodology is that of Frost and Schwemer, and this dates back about 75 years. 15 Use of the method, which requires the observation of particular pairs of reaction extents, is however more appropriate for continuously monitored reactions and less so for the post hoc measurements, such as those allowed by high-pressure batchreactors, for example.…”