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Published on: September 11, 2018
Multiscale Materials Modeling in an Industrial Environment
Horst Weiß1, Peter Deglmann1, Pieter J In 't Veld1
1BASF SE - Materials and Systems Research, Materials Modeling Group, 67056 Ludwigshafen, Germany; email: horst.weiss@basf.com , peter.deglmann@basf.com , pieter.intveld@basf.com , murat.cetinkaya@basf.com , eduard.schreiner@basf.com.
Abstract:
In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand.
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