Computational molecular engineering as an emerging technology in process engineering

TL;DR

This paper assesses the current state and future potential of Computational Molecular Engineering (CME) in process engineering, emphasizing the role of high-performance computing in advancing simulations at interfaces for industrial applications.

Contribution

It introduces CME as an emerging discipline that bridges soft matter physics research with industrial process engineering, highlighting future developments and computational strategies.

Findings

CME makes soft matter physics research applicable to industry.

High-performance computing enables larger and longer simulations.

Major breakthroughs expected in interface process modeling within a decade.

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.