title: Multiscale Materials Modeling in an Industrial Environment.
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.
authors.affiliation: BASF 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.
authors.forename: Horst
authors.initials: H
authors.lastname: Weiß
authors.affiliation: BASF 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.
authors.forename: Peter
authors.initials: P
authors.lastname: Deglmann
authors.affiliation: BASF 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.
authors.forename: Pieter J
authors.initials: PJ
authors.lastname: In 't Veld
authors.affiliation: BASF 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.
authors.forename: Murat
authors.initials: M
authors.lastname: Cetinkaya
authors.affiliation: BASF 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.
authors.forename: Eduard
authors.initials: E
authors.lastname: Schreiner
mesh_terms: D007221:Industry; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D011108:Polymers
keywords: COSMO-RS; Materials Genome Initiative; dissipative particle dynamics; formulation polymers; predictive modeling; soft matter modeling