Calorimetry informed visual digital model for continuous flow photobromination

作者：Yan Xu, Yun Zou, Junfei Zhang, F S Li, Shengyang Tao · 发表于：Communications Chemistry · 年份：2026 · DOI：10.1038/s42004-026-02023-5 · 研究领域：Innovative Microfluidic and Catalytic Techniques Innovation、Radical Photochemical Reactions、Photochromic and Fluorescence Chemistry

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 R 2 = 0.957 and conversion with R 2 = 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.