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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

Periodic Reporting for period 1 - 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)

Reporting period: 2021-01-01 to 2022-06-30

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.
Work in MUSICODE is organized in 7 interconnected work packages:

WP1 (Specifications & ontology), full set of specifications 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) data architecture, format, and services, (e) ontologies for data, workflows, characterization.

WP2 (Development of multiscale modelling tools), modeling methods developed for the lowest (more-detailed) to the highest (less-detailed) scales, involving solvers operating on a specific scale and cross -scale methods (forward and backward), 21 in total. Preliminary multiscale simulations on materials electronic properties, on microstructure evolution (Fig. 1), on slot-die printing and 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 (Fig. 2), including full functional devices, electron- and hole-only devices, direct and inverted architectures. Measurement of layer thickness vs process conditions, structural, optical, and electrical characterization. Emphasis in reproducibility, confidence, and correlation with device functionality. First comparisons to modelled charge carrier mobility.

WP4 (Development of Open Innovation Modelling Platform), the Interoperability Framework, the Data Management System, and the Workflow Editor (Fig. 3) were developed. First release of the IF including plugins to codes, name server, scheduler, and Web based monitoring service. First release of the DMS and direct use of the system. First version of the WE with DB integration, custom BPMN elements and conversion to MuPIF JSON/Python. Generic http interface between the individual components.

WP5 (Cooperation with EU stakeholders for population of the workflows), cooperation with EU stakeholders (EMMC, EMMO, OntoCommons) to discuss and align OLAE ontology domain. OLAE Simulation Requirement Ontology complete. Platform interfaced with different HPC resources with support for PBS scheduling and demonstration on UoI HPC cluster. Discussion with 3rd-party HPC centers. Discussions and preliminary demonstration of integration in MarketPlace. Cooperation with other OIP projects (VICOAT and OpenModel) with regular calls and workshops.

WP6 (User Cases, started on M13), the initial modelling work the user cases include: (a) dopant effects on the mobility of organic electronic materials, (b) domains of ternary OE material formulations being backfilled with atomistic detail, (c) OE material depositions through a low-pressure gas line, (d) sequential simulation of slot-die and dryer, before sent for PFM microstructure calculations. Initial sample fabrications relevant to the user cases has started. First model APIs compiled, first end-to-end workflows (EditorDMSMuPIFHPCDMS) demonstrated.

WP7 (Dissemination, Communication and Exploitation activities), definitions for exploitable innovations, effective exploitation, knowledge management and Intellectual Property Rights (IPR). Setup of website, OwnCloud server, social media, and other dissemination material/platforms. 46 conference presentations, 6 publications, 3 trainings, 2 workshops, 1 summer school. 1 key exploitable result, 2 initial market assessments.
Achievements beyond the SOTA:
• New domain ontology “OLAE Simulation Requirements” in UML and OWL
• Open-source software “MEL” for atomistic partial charges and polarizabilities
• Mobility multiscale simulations and measurements (SCLC) in IDIC layers
• Band gap benchmarking of 1297 3D Perovskite structures
• Multiscale forward and backward mapping techniques
• Phase diagram and PFM simulations of ternary systems
• CFD solver for low-pressure gas flow line conditions
• Model for self-absorption and photon recycling in OPVs and OLEDs
• Printed single-carrier electron-only devices with inverted structure
• Fully printed single-carrier hole-only devices on flexible substrates (PET)
• OVPD deposition of Hydroxyquinolinolato-lithium (LiQ)
• Semantic integration and parallel execution in HPCs enabled in MuPIF
• Definition and release of the alpha version of the DB schema
• OLAE Workflow Editor exporting executable MuPIF script and interfacing with the DB
• Demonstration of end-to-end workflow (EditorDMSMuPIFHPCMuPIFDMS)

By the project end MUSICODE will:
• Establish semantics and ontologies for the OLAE domain
• Interconnect models spanning from the electronic to the device scales
• Validate modelling protocols for OLAE materials design, OVPD processes, r2r printing processes
• Establish end-to-end modelling capabilities with access to data and metadata to all materials, workflows for all processes, APIs for all models, and integration to several HPC centers.
• Link to Marketplaces with a robust business plan

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.
Figure1: Multiscale simulations of OE materials blends
Figure 3: The Open Innovation Platform for Materials Modelling
Figure2: Fully printed OE material layers in R2R pilot line