Motivation

Within engineering sciences, NFDI4Ing received a funding admission to implement common interfaces between the different disciplines of engineering sciences. Within their archetype Ellen the exchange of information between heterogeneous disciplines is addressed, with a focus on diverse data sources. In the present IUC, we extend this concept to the exchange of workflows. More specifically, an integrated development environment for the specific needs of NFDI-MatWerk is developed within measure WSD-4. At the same time NFDI4Ing uses the workflow system KaDI4Mat within the community cluster“Materials Science and Engineering” for simulations as well as tracking samples (in archetype CADEN). Ensuring the interoperability between both systems, optimally connects NFDI-MatWerk to the whole framework of engineering science. Within this IUC the advantages will be prototypically demonstrated for the multiscale simulation of hierarchical microstructures. Here, the interoperability of workflows will be used to connect atomistic simulations (NFDI-MatWerk) with continuums simulations of microstructure formation during solidification (NFDI4Ing).

Overview

Main requirements:
- Integrated development environment that allows flexible adaptations
- Special workflow formats for multiscale materials simulations
- Ontology development at the interface of different communities
- Data formats for materials data infrastructure
Main Task Area: TA-WSD
Other related Task Areas: TA-OMS, TA-CI
Possible connections within NFDI: NFDI4Ing
Material/Data: Multiscale simulation of microstructure formation
Main Success Scenario: The user will be able to connect the tools and concepts employed by different communities to complete simulation protocols. Therewith, a multi-scale simulation of microstructures in materials becomes accessible, which connects, e.g., atomistic and phase field simulations.
Added value for the MatWerk community: The purpose of the IUC is to demonstrate the transfer of simulation protocols from one workflow system to another one. This gives the MatWerk community the chance of accessing tools designed for the needs of the whole engineering community captured in NFDI4Ing.

Goals

  • Develop Integrated Environment: Create an integrated development environment tailored to the specific needs of NFDI-MatWerk for flexible workflow adaptations.
  • Ensure Workflow Interoperability: Establish interoperability between NFDI-MatWerk and NFDI4Ing workflow systems to facilitate the exchange of simulation protocols.
  • Create Special Workflow Formats: Develop workflow formats that support multiscale materials simulations, connecting atomistic and continuum simulations.
  • Align Ontologies: Develop and align ontologies at the interface of different communities to support seamless workflow integration.
  • Standardize Data Formats: Define data formats that enable the integration and management of materials data within the infrastructure.

Related Participant Projects

All Infrastructure Use Cases

NFDI-MatWerk
Funded by the German Research Foundation (DFG) under the National Research Data Infrastructure – NFDI 38/1 – 460247524

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