EMMC2025 conference in Wien

Today, the EMMC 2025 International Workshop — EMMC2025 — kicks off three days’ of events at the University of Vienna, Austria.

The workshop takes place every other year and this year the theme is “Accelerated Innovation and Sustainability by a Materials Modelling and Data Ecosystem”. The theme will be looked at from many angles including:

  • Advancements in modelling and integration with characterisation
  • Digitalisation and Interoperability including Materials Commons [2]
  • Software development, deployment and maintenance
  • Adoption in industrial ecosystems
  • Sustainability
  • Policy

Gerhard from GCL is attending, so please feel free to say hello and talk to Gerhard about the work that we do. He will be presenting a poster at the event, which also forms the basis for his flash talk on Wednesday 9 April.

The poster presents work that has been undertaken as part of the BatCAT project.

Gerhard’s presentation:

OpenModel project logo

Managing the complexity of multiscale modelling with semantic technologies

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.

Managing the complexity of multiscale modelling with semantic technologies

was written and presented by Otello Roscioni.

Cecam_2025 presentation

Or to view the presentation, click here.

A version of record of this work is available here.

Update: See our photo gallery from the event here. Photo credits: Otello Roscioni, GCL.

 

Acknowledgement: This work has received funding from the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No 953167 (OpenModel)

 

OpenModel project logo

Operationalising materials modelling workflows in industrial R&D

Operationalising materials modelling workflows in industrial R&D – a benefits analysis

 

To round off 2024, Goldbeck Consulting, along with colleagues from SINTEF and the University of Bologna, have published a white paper that discusses the importance of materials modelling workflows within enterprises.

The article delves into the benefits, challenges and practicalities of implementing a semantic interoperability platform. These platforms integrate materials modelling more deeply into the enterprise, improves its efficiency and supports collaboration. The paper has been published as part of the OpenModel project.

Within materials science and manufacturing, the use of semantic technologies is expected to be a key priority over the next 5–10 years as industries become increasingly reliant on data-driven decision-making, innovation, and sustainability practices. So, this article, highlights how semantic technologies are transforming materials science innovation.

Operationalising materials modelling workflows in industrial R&D – a benefits analysis

was written by Francesca L. Bleken, Michele Brigadoi, Alessandro Calvio, Vikki Cantrill, Jesper Friis, Gerhard Goldbeck and Otello Maria Roscioni.

OpenModel-White-paper-Final

Or to view the paper, click here.

A version of record of this work is available here.

 

Acknowledgement: This work has received funding from the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No 953167 (OpenModel)

 

Elementary Multiperspective Material Ontology paper out now

Elementary Multiperspective Material Ontology: Leveraging
Perspectives via a Showcase of EMMO-Based Domain
and Application Ontologies

 

An article outlining the Elementary Multiperspective Material Ontology (EMMO) has been published in the Proceedings of the 16th International Joint Conference on Knowledge Discovery, Knowledge Engineering and Knowledge Management. This article was written by Goldbeck Consulting, along with colleagues from SINTEF, Norway, and the Univeristy of Bologna, Italy, as part of the NanoMECommons and OpenModel EU projects.

This image shows EMMO’s architecture, with its backbone based on mereocausality and its implementation of physics, chemistry
and materials, grounded in current natural science foundations (StandardModel). This figure was taken from Del Nostro, P. et al. Proceedings of the 16th International Joint Conference on Knowledge Discovery, Knowledge Engineering and Knowledge Management – KEOD, 135–142 (2024) published under a CC BY-NC-ND 4.0 licence.

The paper outlines the foundations of EMMO and describes its pluralistic (multi-perspective) approach. The paper goes on to describe three application ontologies built on the EMMO: a Battery Testing Ontology, which provides a structured framework for representing knowledge related to battery testing and quality control; a Hyperdimensional Polymer Ontology, which is designed to represent the wide variety of polymeric materials focusing on manufacturing aspects; and a MarketPlace Agent and Expert Ontology, which models experts, their expertise, and the community in the field of Materials Modeling.

Elementary Multiperspective Material Ontology: Leveraging Perspectives via a Showcase of EMMO-Based Domain and Application Ontologies

was written by Pierluigi Del Nostro, Gerhard Goldbeck, Ferry Kienberger, Manuel Moertelmaier, Andrea Pozzi, Nawfal Al-Zubaidi-R-Smith, and Daniele Toti.

EMMOpaper

Or to view the paper, click here.

A version of record of this work is available here.

 

Acknowledgement: This work has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under Grant Agreements No 952869 (NanoMECommons) and No 953167 (OpenModel)