In 2006, Dixon et al. published the comprehensive review article entitled “Packed tubular
reactor modeling and catalyst design using computational fluid dynamics.” More than one …

This review presents the numerical algorithms and speed‐up strategies developed to couple
continuum macroscopic simulations and detailed microkinetic models in the context of …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

The current state and challenges of advanced experimental and modeling methods for a
better understanding of heterogeneous chemical reactions are discussed using examples …

Today, platinum based ammonia oxidation catalysts are applied in automotive exhaust
systems to avoid ammonia slip from the SCR catalyst. In this paper we present a dual layer …

We propose a new modeling strategy to build efficient neural network representations of
chemical kinetics. Instead of fitting the logarithm of rates, we embed the hyperbolic sine …

One of the critical needs of a Three Way Catalyst (TWC) model is to be able to predict light-
off. This is crucial for application studies and vehicle architectural studies because most of …

The digitalization of chemical research and industry is vastly increasing the available data
for developing and parametrizing kinetic models. To exploit this data, machine learning …

Simulation of fixed-bed catalytic reactors is important for engineering industrial technologies.
The large number of catalytically active surface faces makes the application of microkinetic …

We propose a design procedure for the generation of the training set for Machine Learning
algorithms with a specific focus on the approximation of computationally-intensive first …