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• W2021480188 abstract "A sensitivity analysis of the kinetic mechanism for a model system designed to mimic the photosensitized oxygenation of lignin was performed. The model consisted of a phenolic lignin model compound (tert-butyl-guaiacylcarbinol) as substrate and a lignin-type sensitizer (p-methoxypropiophenone) containing an α-carbonyl group. The kinetic behaviour of this model system when irradiated in aerated dimethoxyethane solution with sunlamps has previously been studied experimentally and by computer modelling. It was found that a reaction set consisting of 91 elementary reactions and 58 different species could reproduce the experimentally measured kinetics. Sensitivity calculations for this model were performed at six different reaction times. It was found that 29 elementary reactions out of the 91 steps of the complete reaction system showed comparatively large sensitivities with respect to all species included in the model. Most of the remaining elementary reactions displayed larger sensitivity coefficients only with regard to some of the species, thus indicating their importance for the formation of certain reaction products. The singlet oxygen mode of reaction was found to be more important than the hydrogen abstraction pathway. Independent computer modelling using a reaction set including only the 29 elementary reactions showing the largest sensitivities clearly indicated that such a simplified mechanism was too restricted to account for all the experimentally observed features. Thus, in spite of being more lucid, this simplified mechanism was found to be less well suited for modelling purposes. Only three elementary reactions of the original reaction set were found to be unimportant and could be discarded, leaving a final mechanism with 88 elementary reactions. The sensitivity coefficients showed only small variations with reaction time." @default.
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• W2021480188 date "1989-10-01" @default.
• W2021480188 modified "2023-10-03" @default.
• W2021480188 title "A sensitivity analysis of the kinetic mechanism for the photodegradation of a model system of relevance to lignin yellowing" @default.
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• W2021480188 doi "https://doi.org/10.1016/1010-6030(89)87137-0" @default.
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