Periodic Reporting for period 3 - FORCE (Formulations and Computational Engineering)
Reporting period: 2020-01-01 to 2021-03-31
FORCE advances the state of the art of materials modelling and business decision-making in industry. It brings materials modelling right to the heart of industry, namely to the business decision layer by developing an easy-to-use integrated Business Decision Support System (BDSS) that supports the selection of the optimal material and process taking into account the implementation costs, associated risks, uncertainties and costs related to the modelling and simulation. The underlying concept is to develop an integration framework that allows various materials modelling workflows, KPIs, MCOs, and dataspaces of structured and unstructured data to be integrated together with business models as shown schematically in Figure 1.
To integrate materials modelling into a BDSS workflow, a set of software interface wrappers and metadata structures based on a materials modelling ontology have been developed and implemented within an integrated simulation framework developed in a previous EU project (SimPhoNy) resulting in the FORCE-SimPhoNy integrated simulation framework. It also integrates materials data repositories and dataspaces as well as multi criteria optimizations. For the latter, both open source as well as proprietary optimizer like, e.g. modeFRONTIER can be connected. The wrapper-based design of the BDSS allows easy integration of complex third party tools by integrating single plugins in the workflow, which, in turn, integrate complex tools like knowledge graphs and cost models.
For the generalized BDSS, a specially designed workflow management system with GUI was also developed. In addition, a remote execution tool (SimPhoNy-remote) to run CPU intensive numerical simulations on dedicated remote servers or special pre- and post-processing tools needed for those simulations has been established. This allows the easy installation of the core BDSS with its sensitive business data to be run in a controlled local IT environment.
Finally, work was carried out to develop and validate the specific modelling approaches and software interface wrappers for three industrial demonstration cases. All developments were then combined and applied to the three use cases to demonstrate the entire BDSS process and workflow. Simpler demo cases have also been implemented to enable easy testing of all components of the BDSS and to use them in training events.
A workflow manager with GUI and command line interfaces integrating all components have been developed and demonstrated for three industrial use cases. These workflow systems use the underlying metadata standards built on top of an ontology. Furthermore, a cognitive tool to structure information in unstructured legacy data sources has been implemented. Substantial achievements have been made for including a new CFD model and new solver code for blowing PU foams, and discrete models as part of a hierarchical approach to combine coarse-grained (CG) and all-atom (AA) molecular dynamics (MD) simulations for the self-assembly (micellization) of sodium dodecyl sulphate (SDS) in diluted aqueous solutions. Furthermore, novel databased approaches for reaction rates in coatings have been identified and established.