Computational Molecular Engineering as an Emerging Technology in Process Engineering
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Martin Horsch
Abstract
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.
Zusammenfassung
Der aktuelle Entwicklungsstand molekularer Kraftfeldmethoden wird vom Standpunkt des simulationsgestützten Ingenieurwesens beurteilt, indem Perspektiven für die unmittelbare Zukunft herausgearbeitet werden. Dabei ist insbesondere die neu entstehende Disziplin des “Computational Molecular Engineering” (CME) zu beachten, die Ergebnisse aus der physikalischen Grundlagenforschung für die industrielle Anwendung nutzbar macht. Im kommenden Jahrzehnt sind hier größere Durchbrüche zu erwarten, wenn in der Forschung ein Schwerpunkt auf Prozesse an Grenzflächen gesetzt wird. Die Kombination aus den größeren Längen- und Zeitskalen, die durch massiv-paralleles Höchstleistungsrechnen erschlossen werden, wird auf diesem Gebiet zu besonders maßgeblichen Fortschritten führen.
© by Oldenbourg Wissenschaftsverlag, München, Germany
Articles in the same Issue
- High-Performance Computing
- Hardware and Systems
- The CSE Software Challenge — Covering the Complete Stack
- Computational Molecular Engineering as an Emerging Technology in Process Engineering
- HPC in the Automotive Industry — Trends and Prospects
- HPC in Germany: Infrastructure, Operations and Politics
- The Miracle, Mandate and Mirage of High Performance Computing
- Lecture Recording — a Success Story
- Wireless Devices and Cryptography: About Digital Pickpocketing, Open Sesame and Tracking Paranoia
Articles in the same Issue
- High-Performance Computing
- Hardware and Systems
- The CSE Software Challenge — Covering the Complete Stack
- Computational Molecular Engineering as an Emerging Technology in Process Engineering
- HPC in the Automotive Industry — Trends and Prospects
- HPC in Germany: Infrastructure, Operations and Politics
- The Miracle, Mandate and Mirage of High Performance Computing
- Lecture Recording — a Success Story
- Wireless Devices and Cryptography: About Digital Pickpocketing, Open Sesame and Tracking Paranoia
