Data Technology in Materials Modelling.

• Superior document: SpringerBriefs in Applied Sciences and Technology
• Author: Horsch, Martin Thomas.
• TeilnehmendeR: Chiacchiera, Silvia.; Cavalcanti, Welchy Leite.; Schembera, Bjö.
• Place / Publishing House: Cham : : Springer International Publishing AG,, 2021.; ©2021.
• Year of Publication: 2021
• Language: English
• Series: SpringerBriefs in Applied Sciences and Technology
• Physical Description: 1 online resource (101 pages)

This open access book discusses advances in semantic interoperability for materials modelling, aiming at integrating data obtained from different methods and sources into common frameworks, and facilitating the development of platforms where simulation services in computational molecular engineering can be provided as well as coupled and linked to each other in a standardized and reliable way. The Virtual Materials Marketplace (VIMMP), which is open to all service providers and clients, provides a framework for offering and accessing such services, assisting the uptake of novel modelling and simulation approaches by SMEs, consultants, and industrial R&D end users. Semantic assets presented include the EngMeta metadata schema for research data infrastructures in simulation-based engineering and the collection of ontologies from VIMMP, including the ontology for simulation, modelling, and optimization (OSMO) and the VIMMP software ontology (VISO).

Table of Contents

Intro -- Preface -- Acknowledgements -- Contents -- 1 Introduction -- 1.1 Digitalization and Data Management -- 1.2 Semantic Interoperability -- 1.3 Semantic Assets and Metadata Categories -- 1.4 Perspective and Outline of the Book -- References -- 2 Research Data Infrastructures and Engineering Metadata -- 2.1 Engineering Metadata -- 2.1.1 How to Engineer Metadata -- 2.1.2 Metadata for Engineering: The EngMeta Metadata Scheme -- 2.2 Research Data Infrastructures -- 2.2.1 Requirements and Functions -- 2.2.2 Architectures -- 2.2.3 Examples of Research Data Infrastructures in Materials Modelling -- References -- 3 Marketplace-Level Domain Ontologies -- 3.1 Ontologies and Formal Notation -- 3.2 European Virtual Marketplace Framework -- 3.3 Modelling, Simulation and Computational Resources -- 3.4 Engineering Applications and Validation -- 3.5 Training and Communication -- References -- 4 Semantic Technology for Simulations and Molecular Particle-Based Methods -- 4.1 Brief Overview of Ontologies for Modelling and Simulation -- 4.1.1 Examples of Applications -- 4.2 Other Relevant Assets and Approaches -- 4.3 Software Capabilities -- 4.4 Variables and Functions -- 4.4.1 Simulation Variables vs Physical Properties -- 4.5 EngMeta and VIMMP Ontologies -- 4.6 Closing Thoughts -- References -- 5 Applications of the Metadata Standards -- 5.1 Representing Scenarios -- 5.2 Top-Level Ontology -- 5.3 Ontology Matching -- 5.4 VIMMP-EMMO Alignment -- 5.5 Documentation of Molecular Models -- References.