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Updated: Apr 13, 2026

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Calorimetry informed visual digital model for continuous flow photobromination
Yiming Xu1, Yun Zou1, Junfei Zhang1
1State Key Laboratory of Fine Chemicals, Frontier Science Center for Smart Materials, School of Chemistry, Dalian University of Technology, Dalian, China.
Abstract:
Calorimetry data for continuous-flow photochemistry are scarce, hindering kinetic model development and safe scale-up. Here we show that in situ calorimetry combined with designed experiments enables a quantitative, heat-consistent kinetic description for the continuous-flow photobromination of (E)-methyl 2-(methoxyimino)-2-(o-tolyl) acetate (EMMA). We record total heat release, conversion, and selectivity over defined windows of residence time and light intensity, and fit a two-step kinetic scheme constrained by the calorimetric heat-release data. The model predicts total heat with R2 = 0.957 and conversion with R2 = 0.894, while the second bromination step shows negligible dependence on light intensity within the explored window, indicating thermally driven behaviour. We translate these parameters into a real-time visual digital model that maps the spatial distributions of conversion, selectivity, and heat-release rate and provides thermal-management guidance in real time. This approach extends the calorimetric dimension of process analytics for photochemistry and supports safer, more efficient process development.
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