Managing the complexity of multiscale modelling with semantic technologies

This week, Otello has been taking part in Cecam‘s Workshop on Interfacial Properties: Open Questions (28–30 January, 2025) in Daresbury, UK. This full, three-day workshop was dedicated to discussing several topical issues and problems associated with molecular modelling and simulation of vapour-liquid and liquid-liquid interfaces.

The topics covered included:

Thermodynamic properties: Systematization and ontologization in view of the Ecodesign for Sustainable Products Regulation and digital materials and product passports.
Methods for curved interfaces, finite-size effects, and nucleation.
Multiscale and mesoscopic modelling of interfaces: How consistent can it become?
Interfacial micromechanics: Localized quantities, intrinsic interfaces, and capillary waves.
Surface tension, virial, and pressure tensor in simulations with rigid multi-site models.
Simultaneous molecular model accuracy for both interfacial and bulk properties.

Otello gave a presentation during the first session on thermodynamic properties with the talk “Managing the complexity of multiscale modelling with semantic technologies”. This presentation covers some of the work that Otello has been doing as part of the OpenModel project. He talked about how OpenModel is a management system for materials modelling workflows based on semantic technologies; the importance of a semantic layer for interoperability; workflow documentation; and FAIR data creation.