Periodic Reporting for period 2 - MUSICODE (An experimentally-validated multi-scale materials, process and device modeling & design platform enabling non-expert access to open innovation in the organic and large area electronics industry)
Berichtszeitraum: 2022-07-01 bis 2023-12-31
Organic and Large Area Electronics (OLAE), such as Organic Photovoltaics (OPVs), Organic Light Emitting Diodes (OLEDs), biosensors, and flexible batteries, are produced by environmentally friendly methods like ambient roll-to-roll (R2R) printing processes and are widely expected to contribute to a greener and more sustainable future. However, to unleash the full potential and advantages of OLAE devices, the EU Industry needs novel modelling and design tools to efficiently address screening and uptake of new materials, smart adaptation of processing conditions, and exploration/optimization of new device concepts and architectures. MUSICODE will develop a novel Open Innovation Materials Modelling Platform which will enable the OLAE Industry to expediate accurate and knowledgeable business decisions on materials design and processing for optimization of the efficiency and quality of OLAE device manufacturing. The first three objectives are for this platform to integrate: (a) Material, process, and device modelling with workflows spanning the micro, meso- and macro- scales, validated by expert academic and industry partners. (b) Integrated data management and modelling framework with ontology-based semantic interoperability between scales, solvers, data, and workflows, with industry-accepted material and process modelling parameters and protocols, employing graphical user interface tools for workflow design, analysis, optimization, and decision making. (c) Plug-ins to Materials Modelling Marketplaces, Open Translation Environment, Business Decision Support Systems, etc. and to High Performance Computing infrastructures for workflow execution. The final objective (d) is this platform to demonstrate industrial use-case workflows to optimize OLAE materials selection & design as well as printing and gas-phase manufacturing.
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. Setup and maintenance of website, OwnCloud server, social media, and other dissemination material/platforms. 64 conference presentations, 9 publications, 5 trainings, 7 workshops, 2 summer schools. 1 joint key exploitable result, several individual ones, 3 initial market assessments.
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. Setup and maintenance of website, OwnCloud server, social media, and other dissemination material/platforms. 64 conference presentations, 9 publications, 5 trainings, 7 workshops, 2 summer schools. 1 joint key exploitable result, several individual ones, 3 initial market assessments.
Achievements beyond the SOTA:
• New domain ontology “OLAE” reviewed/approved by EMMO, with automatic data translation across platforms
• Open-source software “PolarShift” for atomistic partial charges and polarizabilities
• Full suite of multiscale models validated against structural, optical, and electrical property prediction
• Band gap benchmarking of 1297 3D Perovskite structures
• All types of doped materials and devices fabricated, characterized, and modelled
• Ternary materials modelled and OPV devices with record (>17% performance) fabricated
• CFD solver and multiscale workflow for low-pressure gas flow line conditions
• Model for self-absorption and photon recycling in OPVs and OLEDs
• CFD solver and workflow for industrial spec printing and drying of thin films
• Full modelling platform integrated, interconnected, and operational
• Plug-ins to all 3rd party infrastructures (solvers, HPCs, Marketplace, BDSS, etc)
• Demonstrations of multiscale end-to-end workflows (Editor-DMS-MuPIF-HPC-MuPIF-DMS)
By the project end MUSICODE will:
• Finalize interconnections of partial workflows from the electronic to continuum scales
• Finalize validations of modelling protocols for OLAE materials and processes
• Demonstrate seamless/flawless end-to-end execution across all connected 3rd party HPC facilities
• Finalize business plan and create new legal entity to exploit the project results
MUSICODE’s impacts:
• Streamlined seamless modelling workflows will empower non-expert industry users towards innovation and improved competitiveness.
• Rapid deployment of modelling solutions, workflow design flexibility and rapid feedback from modelling will enable new applications in sensing, wearables, communications, IoT, etc.
• Reuse of material modelling knowledge and expertise will enable cross-industry fertilization and eliminate gaps in translation.
• Increase of the employment opportunities in EU Industries and of the digital skills of experts and workers in industry.
• New domain ontology “OLAE” reviewed/approved by EMMO, with automatic data translation across platforms
• Open-source software “PolarShift” for atomistic partial charges and polarizabilities
• Full suite of multiscale models validated against structural, optical, and electrical property prediction
• Band gap benchmarking of 1297 3D Perovskite structures
• All types of doped materials and devices fabricated, characterized, and modelled
• Ternary materials modelled and OPV devices with record (>17% performance) fabricated
• CFD solver and multiscale workflow for low-pressure gas flow line conditions
• Model for self-absorption and photon recycling in OPVs and OLEDs
• CFD solver and workflow for industrial spec printing and drying of thin films
• Full modelling platform integrated, interconnected, and operational
• Plug-ins to all 3rd party infrastructures (solvers, HPCs, Marketplace, BDSS, etc)
• Demonstrations of multiscale end-to-end workflows (Editor-DMS-MuPIF-HPC-MuPIF-DMS)
By the project end MUSICODE will:
• Finalize interconnections of partial workflows from the electronic to continuum scales
• Finalize validations of modelling protocols for OLAE materials and processes
• Demonstrate seamless/flawless end-to-end execution across all connected 3rd party HPC facilities
• Finalize business plan and create new legal entity to exploit the project results
MUSICODE’s impacts:
• Streamlined seamless modelling workflows will empower non-expert industry users towards innovation and improved competitiveness.
• Rapid deployment of modelling solutions, workflow design flexibility and rapid feedback from modelling will enable new applications in sensing, wearables, communications, IoT, etc.
• Reuse of material modelling knowledge and expertise will enable cross-industry fertilization and eliminate gaps in translation.
• Increase of the employment opportunities in EU Industries and of the digital skills of experts and workers in industry.