Computational Molecular Engineering as an Emerging Technology in Process Engineering

Martin Horsch, Christoph Niethammer, Jadran Vrabec and Hans Hasse
  • 1 High Performance Computering Centre Stuttgart (HLRS), Stuttgart, Deutschland
  • 2 University of Paderborn, Thermodynamics and Energy Technology (ThEt), Paderborn, Deutschland
  • 3 University of Kaiserslautern, Laboratory of Engineering Thermodynamics (LTD), Kaiserslautern, Deutschland


The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline of “Computational Molecular Engineering (CME)” which makes basic research in soft matter physics fruitful for industrial applications. Within the coming decade, major breakthroughs can be reached if a research focus is placed on processes at interfaces, combining aspects where an increase in the accessible length and time scales due to massively parallel high-performance computing will lead to particularly significant improvements.

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it - Information Technology is a strictly peer-reviewed scientific journal. It is the oldest German journal in the field of information technology. Today, the major aim of it - Information Technology is highlighting issues on ongoing newsworthy areas in information technology and informatics and their application. It aims at presenting the topics with a holistic view.