CaRMeN: a tool for analysing and deriving kinetics in the real world

Abstract

This paper presents the concepts of an open software tool (CaRMeN) that can be used to rapidly analyse and derive models, in particular chemical kinetics. The software automates the workflow of comparing model vs. experiment, which must currently be done manually and is thus a time-consuming and error-prone task. The capabilities of the software are illustrated through a case study. Experimental data for the conversion of methane over rhodium catalysts in a wide range of conditions and experimental setups are numerically simulated using five different mechanisms from the literature. The applicability of the mechanisms as well as differences between flow and diffusion models are evaluated. The results show that no single mechanism reliably predicts the chemical conversions of all of the experiments. Although the software was initially developed for chemical kinetics applications, it can also be extended to run any simulation code, and can therefore be applied in other scenarios.

Microkinetic Modeling of the Oxidation of Methane Over PdO Catalysts—Towards a Better Understanding of the Water Inhibition Effect

“…Most parts of the simulations were carried out with the software tool CaRMeN (Catalytic reaction mechanism network) [45,46] developed by our group to digitalize the work around catalyst research and reactor modeling. The software provides an efficient way to archive and combine experimental and modeling results, i.e., for light-off experiments as well as spatially resolved simulation along the axial length of a monolith, CaRMeN sufficiently accelerated the process of model development and validation.…”

CaRMeN: An Improved Computer-Aided Method for Developing Catalytic Reaction Mechanisms

“…Elementary-step based reaction mechanisms are a powerful tool in predictive simulations of catalytic reactors. In the work presented, the methodology that was developed and implemented in the computer code CaRMeN [1] was exemplarily applied to analyze and evaluate catalytic reaction mechanisms developed for the combustion of CH 4 , H 2 and CO over rhodium-coated surfaces. Appropriate sets of experimental data, reaction mechanisms and reactor simulators (flow solvers) for this specific chemical system were able to be compared in an automated fashion.…”

“…Due to its repetitive nature, this approach is time-consuming and error prone. CaRMeN (Catalytic Reaction Mechanism Network) is a recently developed software tool [1] that addresses these problems by automating experiment vs. model comparisons in a graphical user interface. This is achieved by providing a platform to archive and evaluate structured experimental data, kinetic models, and simulation software.…”

“…In this contribution, we illustrate how the existing hierarchical approach to develop reaction mechanisms is significantly improved using the recently released software tool CaRMeN [1]. This refined methodology improves the quality and applicability of the model considerably because the model can be validated against a larger experimental database than before.…”

Towards a scientific data framework to support scientific model development

“…It also includes a collaborative repository to archive and disseminate experiments and computational models. CaRMeN [25] is a tool that automates the workflow for comparing chemical kinetic models and experiments for catalytic process applications, overcoming the issues of a manual, time-consuming and error-prone validation. It contains reactor solvers for different kinds of reactors, different models to simulate the catalytic partial oxidation of methane and related experimental data for validation.…”