This work reports the results of a perspective workshop held in summer 2021 discussing the
current status and future needs for multiscale modeling in reaction engineering. This …

Microkinetic modeling is invaluable for coupling “microscale” atomistic data with
“macroscale” reactor observables. We introduce an Open-source M icro k inetic M odeling …

The atomic-scale understanding of a catalytic process is crucial for the rational development
of catalytic technologies. It requires the identification of the dominant reaction mechanism …

In this feature article, the development of methods to enable a hierarchical multiscale
approach to the microkinetic analysis of heterogeneous catalytic processes is reviewed. This …

The intensification of catalytic reactors is expected to play a crucial role to address the
challenges that the chemical industry is facing in the transition to more sustainable …

We present a numerical framework to integrate first-principles kinetic Monte Carlo (1p-kMC)
based microkinetic models into the powerful computational fluid dynamics (CFD) package …

Electronic structure calculations have emerged as a key contributor in modern
heterogeneous catalysis research, though their application in chemical reaction engineering …

Conspectus Microkinetic modeling based on density functional theory (DFT) energies plays
an essential role in heterogeneous catalysis because it reveals the fundamental chemistry …

A multiscale, hierarchical computational framework is presented for modeling homogeneous–
heterogeneous reactors, which exhibit a large disparity in length and time scales. Scales …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …