Keil F J
Chemical Reaction Engineering, TU Hamburg-Harburg, Eissendorfer Str. 38, 21073 Hamburg, Germany.
Top Curr Chem. 2012;307:69-107. doi: 10.1007/128_2011_128.
The goal of multiscale modelling of heterogeneous catalytic reactors is the prediction of all steps, starting from the reaction mechanism at the active centre, the rates of reaction, adsorption and diffusion processes inside the porous system of the catalyst support, based on first principles, quantum chemistry, force field simulations and macroscopic differential equations. The progress in these fields of research will be presented, including linking models between the various levels of description. Alkylation of benzene will be used as an example to demonstrate the various approaches from the active centre to the reactor.
多相催化反应器多尺度建模的目标是基于第一性原理、量子化学、力场模拟和宏观微分方程，预测从活性中心的反应机理、反应速率、催化剂载体多孔体系内的吸附和扩散过程开始的所有步骤。将介绍这些研究领域的进展，包括不同描述层次之间的模型关联。将以苯的烷基化反应为例，展示从活性中心到反应器的各种方法。
