WP1 (Specifications & ontology): a full set of specifications were created for: (a) OPV and OLED materials, processes, and devices, (b) modelling tools for all length scales, (c) platform architectural diagram, access rules, BPMN models, MuPIF workflows, HPC utilization, (d) ontologies for data, workflows, processes, and characterization.
WP2 (Development of multiscale modelling tools): modeling methods from lowest (more-detailed) to the highest (less-detailed) scales, including many cross -scale methods. Full multiscale simulations on many materials and materials’ properties (structural, optical, electrical, thermodynamic), on microstructure evolution, on slot-die printing, film drying, gas phase deposition of materials, and on OPV and OLED device and panel operation.
WP3 (Model validation by analytical characterization): functional layers and devices involving different materials combinations fabricated, including full functional devices, electron- and hole-only devices, direct and inverted architectures, and single film layers. Reproducible and reliable measurements at all materials and device levels with full set of data on structural, optical, and electrical properties, were used to compare and validate the multiscale models and workflows.
WP4 (Development of Open Innovation Modelling Platform): the Execution Layer, the Data Management System, and the Workflow Editor were fully developed and released, including model servers, scheduler, monitoring service, 3rd party tool (software, BDSS, etc) connections, full complex workflow capabilities, workflow validator, 3rd party HPC integration. Demonstration of several full end-to-end loops, i.e. from design, to database, to data collection, to execution, and back to posting (Fig. 1 depicts the user experience and Fig. 2 the platform architecture).
WP5 (Cooperation with EU stakeholders for population of the workflows): full OLAE ontology (materials, devices, modelling, characterization) completed, reviewed by EMMO, published, and extended with tools for automatic data translation across different platforms. Platform interfaced with 3rd party HPC resources, Marketplaces, BDSSs, etc. Fruitful cooperation with other projects, industry, and wider community, with regular calls and organization of workshops.
WP6 (User Cases): (a) EOD, HOD, and OPV devices with doped materials were fabricated and modelled, illuminating the dopant effects on the mobility and performance of organic electronic materials. (b) Ternary OPVs were fabricated, some showing record performance, and modelled, to understand and optimize ternary formulations in advanced OPVs. (c) OE materials deposited through a low-pressure gas line, and modelled, to understand and optimize OVPD deposition process and OLED performance. (d) Industrial modelling workflow (digital twin) of roll-to-roll printing (slot-die and dryer), with direct correspondence to actual fabrication pilot-line. All 4 above cases are operated on the MUSICODE platform in full end-to-end execution loops.
WP7 (Dissemination, Communication and Exploitation activities): definitions for exploitable innovations, effective exploitation, knowledge management and Intellectual Property Rights (IPR). Drafting of the preliminary business plan for a new legal entity after the end of the project and signing of an MoU from all the partners. Setup and maintenance of website, OwnCloud server, social media, and other dissemination material/platforms. 182 conference presentations, 15 publications, 5 trainings, 7 workshops, 4 summer schools. 11 joint key exploitable result, several individual ones, 3 initial market assessments.
