Periodic Reporting for period 1 - DiaDEM (Digital Discovery Platform for Organic Electronics Materials)
Okres sprawozdawczy: 2022-05-01 do 2023-04-30
The DiaDEM project aims at developing and commercialising a digital platform to accelerate the discovery and deployment of molecular materials in the broad sector of organic and printed electronics. This sector, with enormous market potential, is limited by the slow and inefficient development of new materials. Using our planned platform, functional materials for a specific purpose will be discovered through virtual screening with predictions benchmarked against a continuously growing number of experimental data. Our proposed technology samples the space of all molecules that are commercially available and their synthetically feasible analogues. The platform aims to provide a one-stop-shop solution from digital discovery to experimental verification by linking the candidates identified via virtual screening with the chemical supply chain and the procurement of such candidates.
The project started 1st May 2022, and it is currently in month 12. All activities are according to the plan so far.
We have designed the system architecture and implemented the data model (WP1). All software components are implemented according to the specifications derived from, as of now fictitious, user stories that include the three major functions of the diadem platform to search for material properties, refine the search via on-demand computations and small-batch purchase. The implementation was tested using command-line user scripts, validating all required backend-functionality. The implementation of user management (WP2) is also on-going according to the plan.
The development of new research tools (WP4) were also carried out. The module for the computation of photophysical properties has been constructed. A rigorous theory was developed and subject to peer review in the technical literature. The ability of the method to make predictions was critically evaluated within this first publication. One particular properties linked to many photophysical effects (the exciton reorganization energy) was identified as suitable for incorporation in the DiaDEM platform. A module was built and used to evaluate the exciton reorganization energy for a large number of molecules. This is the first time such calculations have been achieved and the finding have been recently submitted for publication in the peer-reviewed literature. The module is available for technical experts to validate. In addition, the implementation of a multiscale workflow to compute charge carrier mobility in organic semiconductors was carried out and adapted for application in DiaDEM. Charge carrier mobility of materials impacts charge carrier balance and therefore device performance, and is hence a key material property to design balanced organic electronic devices. These implementations were tested using command line tools and will be integrated in the DiaDEM platform for on-demand computations in the production stage.
Market assessment was carried out by desktop market research and interviews with stakeholders. The potential competitors, collaborators and suppliers were collected and analysed. A preliminary business plan was proposed, including product definition, business model canvas, initial offer and financial considerations. Extensive dissemination and communication actions were also carried to promote the project results.
We have designed the system architecture and implemented the data model (WP1). All software components are implemented according to the specifications derived from, as of now fictitious, user stories that include the three major functions of the diadem platform to search for material properties, refine the search via on-demand computations and small-batch purchase. The implementation was tested using command-line user scripts, validating all required backend-functionality. The implementation of user management (WP2) is also on-going according to the plan.
The development of new research tools (WP4) were also carried out. The module for the computation of photophysical properties has been constructed. A rigorous theory was developed and subject to peer review in the technical literature. The ability of the method to make predictions was critically evaluated within this first publication. One particular properties linked to many photophysical effects (the exciton reorganization energy) was identified as suitable for incorporation in the DiaDEM platform. A module was built and used to evaluate the exciton reorganization energy for a large number of molecules. This is the first time such calculations have been achieved and the finding have been recently submitted for publication in the peer-reviewed literature. The module is available for technical experts to validate. In addition, the implementation of a multiscale workflow to compute charge carrier mobility in organic semiconductors was carried out and adapted for application in DiaDEM. Charge carrier mobility of materials impacts charge carrier balance and therefore device performance, and is hence a key material property to design balanced organic electronic devices. These implementations were tested using command line tools and will be integrated in the DiaDEM platform for on-demand computations in the production stage.
Market assessment was carried out by desktop market research and interviews with stakeholders. The potential competitors, collaborators and suppliers were collected and analysed. A preliminary business plan was proposed, including product definition, business model canvas, initial offer and financial considerations. Extensive dissemination and communication actions were also carried to promote the project results.
The competitive advantages of DiaDEM platform were collected. The most important advances beyond the state of the art can be summarised in three areas:
1. DiaDEM is based on existing dataset: Deriving from the proof-of-concept grant, access to excited state electronic properties of 13 M commercially available molecules can be provided. IN particular, the excited energy of lowest two singlet states, energy of lowest triplet states for most application in display and sensitization are available for an existing dataset. The methodology used to perform the prediction for millions of molecules is not in the public domain and reproducing such results is to be considered unlikely.
2. Direct link with the chemical supply chain will be provided: The system will offer the possibility to assembly unique set of samples for immediate experimental testing (including large samples for automated testing) for materials scientists. This is an unprecedented unique feature of DiaDEM.
3. Access to advanced modelling methodologies will be provided by DiaDEM, without the need of sustaining the cost of specialized personnel, high-performance computing and cost for specialized software. Thus, our solution will remove the need of large investment while digitalizing the process of R&D for organic electronics materials.
1. DiaDEM is based on existing dataset: Deriving from the proof-of-concept grant, access to excited state electronic properties of 13 M commercially available molecules can be provided. IN particular, the excited energy of lowest two singlet states, energy of lowest triplet states for most application in display and sensitization are available for an existing dataset. The methodology used to perform the prediction for millions of molecules is not in the public domain and reproducing such results is to be considered unlikely.
2. Direct link with the chemical supply chain will be provided: The system will offer the possibility to assembly unique set of samples for immediate experimental testing (including large samples for automated testing) for materials scientists. This is an unprecedented unique feature of DiaDEM.
3. Access to advanced modelling methodologies will be provided by DiaDEM, without the need of sustaining the cost of specialized personnel, high-performance computing and cost for specialized software. Thus, our solution will remove the need of large investment while digitalizing the process of R&D for organic electronics materials.