Digitalisation has been at the heart of computer simulations of materials and molecules ever since such methods were invented more than half a century ago. But materials modelling can achieve so much more: prediction of new materials and functionalities, interpretation, characterization, speedup, "understanding", ...
In this session we will discuss the virtues and hurdles of materials modelling and its likely future impact in different application fields. How valuable are really all those capabilities listed above to industry and society? Will data-driven approaches rule, and physics-based rules decline? Is materials modelling results trusted today – by industry, by experimental academicians?
The session will focus on modelling at the electronic, atomistic and nano-scale levels but how to link them to the more macroscopic scales and to the real world is also central.
Computational Chemistry: An Industrial Perspective
by Misbah Sarwar (Johnson Matthey, UK)
Measure what’s easy to measure, calculate what’s easy to calculate, use AI to fill in gaps
by Felix Hanke (Biovia R&D, Dassault Systems UK Limited , UK)
Digitalization of materials processing: the case of battery manufacturing
by Alejandro Franco (Université de Picardie Jules Verne, FR)