Challenges and opportunities for molecule-based management of chemical processes

[摘要] The kinetic modeling community is facing new challenges driven by environmental concerns and the push toward the use of alternative feedstocks for the chemical process industry. Computer simulations are expected to play an even more important role as they do already today, with as one of the corner stones automated kinetic model generation aimed at so-called ‘molecule based management’ harnessed by Single-Event MicroKinetics. The main hurdles from the 21st century such as computational limitations, lack of accurate kinetic data, time-consuming calculations, and expert-user involvement are all being taken one by one, making the development of accurate first-principle based kinetic models within reach for many industrial applications. Therefore, the reaction engineering community is spending significant effort on improving the predictive capabilities of automated kinetic model construction, for example, on the — fly quantum chemical calculations.

[学科分类] 工业化学