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Formulations and Computational Engineering

Periodic Reporting for period 3 - FORCE (Formulations and Computational Engineering)

Reporting period: 2020-01-01 to 2021-03-31

In recent years, a significant and steady progress has been made in materials modelling, especially in integrated workflows that are able to rapidly and accurately predict materials properties and assist in the design of specific new materials and products based on performance requirements. Such materials workflows can provide the Business Decision Support System (BDSS) with current technical information and offer new insights and knowledge about the optimization of existing and the development of new materials and processes for market-differentiating products. However, the combination of materials and business modelling to find out which technical solutions are economically viable is not yet being used to the extent that is possible. European businesses still rely on time consuming evolutionary development processes based mainly on trial and error experiments that merely improves the existing in small increments. This poses a real threat to the competitiveness of European industry in the global context, as time to market and novel product features are critical.

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.
FORCE developed and implemented a complete Business Decision Support System (BDSS) that integrates both physical and databased materials modelling, into a coherent workflow (see Figure 2). This methodology creates a BDSS translation process that includes the model selection based on the quality attributes obtained from an analysis of the use case. The analysis starts by considering market, business, or end user triggers, such as need for an improved product, changes in regulations requiring or restricting the use of certain materials or components, changes in trends, etc. Substantial efforts have been directed towards defining specifications of the BDSS and in particular the terminology of the KPI and the whole process along with the EMMC.

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.
Extended FORCE MODA as translation tool, including analysis of the use case, the model and workflow selection as well as KPI selection, has been supplemented by an online cloud-based prototype application (based on the MODA portal developed within the EMMC-CSA). Two new data space management systems and components were developed, one from ANSYS (formerly GRANTA) that provides access to commercial grade tools and databases, and one based on the Common Universal Data Structures (CUDS) estabilished by Fraunhofer IWM that supports both the ANSYS (GRANTA) schema and the EMMO schema, thus providing a conversion and compatibility layer.

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.
Schematic of the entire BDSS MODA workflow
Schematic of the proposed FORCE BDSS system