Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Waals forces, new approaches for force field generation, automatic setup of reaction schemes, and pore modelling. Multiscale simulations are discussed. Applications of these approaches to heterogeneous catalysis are demonstrated for examples that have found growing interest over the last few years, such as metal-support interactions, influence of pore geometry on reactions, noncovalent bonding, reaction dynamics, dynamic changes in catalyst nanoparticle structure, electrocatalysis, solvent effects in catalysis, and multiscale modelling.

中文翻译：

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反应堆设计的分子建模。

在过去的几年中，基于分子水平的见解和数据的化学反应器建模已成为现实。已经提出了描述基本反应步骤和完整的微动力学方案，孔结构，孔内多组分吸附和扩散以及整个反应器的多尺度模型。量子力学（QM）方法，分子模拟（蒙特卡洛和分子动力学）和连续方程已用于此目的。介绍了这些方法的一些最新进展，特别是与时间有关的QM方法，范德华力的计算，用于力场生成的新方法，反应方案的自动设置以及孔隙建模。讨论了多尺度模拟。