Numerical simulation in industry today is to a large extent dominated by continuum Structural mechanics and Computational Fluid Dynamics models. They form part of a Computer Aided Engineering design process that started more than 50 years ago and is now regarded as a mature discipline. It is widely adopted in industry and served by a number of multi-billion Euro software companies.
So is there room for, and a need for, materials modelling at the electronic and atomistic levels for industrial problems?
The answer should be yes, as there is a need from industry and society for materials and molecules with tailored electronic, atomistic and nano-scale functionalities. Even the engineering of these materials often relies on controlled electronic and atomic-scale processes. All this is an opportunity for materials modelling, but it is also a challenge to link the microscopic scales to the real world. Capable and reliable models and workflows (physics-based and/or data-driven) will be needed.
Modelling gaps (and benefits) at the
electronic and atomistic levels in industry
by Ludovic Briquet (Johnson Matthey, UK)
From DFT to precipitation and strengthening in Aluminum Alloys
by William Curtin (EPFL, CH)
Accelerated materials design for carbon capture using atomistic and data
driven modelling integrated with industrial scale process simulations
by Tom Woo (University of Ottawa, CA)