Fraunhofer-Institut für Werkstoffmechanik IWM
Multiscale physics-based modelling plays an important role in accelerating the development of new catalytic materials and reactive processes. Despite the recent advances in the domain, in part motivated by the increase in computational power, most of the existing software appears to be quite complex and restricted to academia. This complexity hinders not only its uptake by industry but also further extension and development of new modelling approaches such as the integration of these codes into meaningful automated multiscale workflows. Moreover, many research workflows end up unused (e.g.: after publication in a journal or thesis) or even irreproducible due to the lack of accessibility and standardized documentation. In this work, we present the ReaxPro Framework developed within the EU-funded project ReaxPro that upscales and bridges novel academic modelling software into an integrated and interoperable modelling suite.
Abstract
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