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Formulations and Computational Engineering

Periodic Reporting for period 2 - FORCE (Formulations and Computational Engineering)

Reporting period: 2018-07-01 to 2019-12-31

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 deliver up-to-date technical information to the Business Decision Support System and provide novel insight and knowledge on the optimisation of existing and development of new materials and processes for market differentiating products. Nevertheless, the combination of materials and business modelling to explore what technical solutions are economically viable is not yet exploited to the extent that it could. European businesses still rely on time consuming evolutionary development process based mainly on trial and error experimentation 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 become 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.
The FORCE consortium developed a complete Business Decision Support methodology that integrate materials modelling, both physics and data-based into a coherent workflow (see Figure 2). This methodology elaborates a BDSS translation process that includes the model selection based on the quality attributes that are obtained from an analysis of the user case. The analysis starts by considering market, business, or end user triggers, such as need for enhanced product, change in regulations requiring or limiting the use of specific materials or components, changes in trends, etc. Substantial efforts have been targeted to the definition of the specifications of the BDSS and especially the terminology of KPI and the entire process together with the EMMC.

To integrate materials modelling into a BDSS workflow a set of software interface wrappers and metadata structures based on 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 optimisations.
A new workflow management system with GUI has been developed as a prototype for the demonstration of the entire BDSS process. A demo case has been implemented to allow all components of the BDSS to be tested. Finally, work focused on developing specific modelling approaches and software interface wrappers for the three demonstration cases.
Extended FORCE MODA as translation tools including analysis of the user case, model and workflow selection as well as KPI selection has been developed augmented with a prototype online cloud based application (based in the MODA portal developed within the EMMC-CSA). Two new data space management systems and components were developed, one as a component of GRANTA MI providing access to commercial grade tools and databases, and one based on the Common Universal Data Structures (CUDS) developed by Fraunhofer IWM that supports both the GRANTA MI schema and the EMMO schema providing thus a conversion and compatibility layer. Workflow system with GUI and command line interfaces integrated all components have been developed as prototypes. 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 developed. 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 that combines coarse-grained (CG) and all-atom (AA) molecular dynamics (MD) simulations for the self-assembly (micellization) of sodium dodecyl sulphate (SDS) in dilute aqueous Solutions. In addition novel databased approaches for reaction rates in coatings have been identified and setup.
Schematic of the entire BDSS MODA workflow
Schematic of the proposed FORCE BDSS system