(1) Progress report on studying irradiation-driven chemistry phenomena in complex molecular systems
(2) Progress report on intersectoral cooperation between the academic and the industrial / clinical partners
(3) Progress report on validation of the multiscale methodology for modelling irradiation driven chemistry processes in complex molecular systems
(4) Progress report on optimisation of the existing technological solutions from the multiscale modelling of irradiation driven chemistry phenomena
(5) Summary report on the COST Action CA20129 "MultIChem" dissemination and outreach programme
Deliverables (1)-(4) have been addressed in detail in the Roadmap paper "Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment". This seminal work, prepared by a group of MultIChem members, was published in the flagship journal Chemical Reviews and comprised over 100 journal pages and nearly 1,000 references. The roadmap provided an overview of the highly interdisciplinary research field studying the behaviour of condensed matter systems exposed to radiation and highlights several examples of recent advances and future developments (Deliverable 1). Sections 2-6 of the roadmap primarily aim at the broad interdisciplinary scientific community. Section 2 formulated the main concept for the multiscale theory and computational modelling of condensed matter systems exposed to radiation; Section 3 provided a comprehensive overview of the existing theoretical and computational methods for the description of condensed matter systems, their irradiation, and the post-irradiation phenomena (Deliverable 1); Section 4 discussed in detail the practical realisation of multiscale computational modelling in the research area covered by the roadmap (Deliverable 1); Section 5 discussed various aspects of validating multiscale theory and simulations of condensed matter systems exposed to radiation mainly through experiments (Deliverable 3); while Section 6 presented a collection of case studies of multiscale phenomena, which were developed by academic and industrial experts in this area (Deliverables 1-4).
The roadmap paper serves as a guideline for future research and development activities in the field of computational multiscale modelling of irradiation-driven phenomena and their experimental validation. In particular, the paper outlined the potential for groundbreaking fundamental research, related innovation breakthroughs, and economic and societal impacts for the next decade should computational multiscale modelling, its experimental verification, and its links to technological applications be fully developed.
Several examples of technological advances envisaged through the exploitation of the computational multiscale modelling approach for studying radiation-induced phenomena in complex systems were discussed in the Roadmap paper (Deliverables 2,4). These include: (i) 3D-nanofabrication with focused electron beams, which requires significant advances in a molecular-level understanding of the irradiation-driven chemistry in the focused electron beam-induced deposition (FEBID) process; (ii) Development of a complete multiscale model of radiation-induced biological damage and related phenomena, which may create the next generation of models for radiotherapy treatment planning based on nanoscale dosimetry; (iii) Multiscale modelling methods combining nanoscale descriptions of radiation-driven molecular modifications/phenomena with larger-scale radiobiological effects are central to developing "next generation" radiotherapy treatments, which include the radiosensitizing effects of metallic nanoparticles under X-ray and particle-beam irradiation.
Four annual MultIChem conferences, seven smaller-scale workshops and three training schools were organised within the COST Action MultIChem. These events took place in ten different countries, ensuring geographical diversity and the active involvement of representatives from Inclusiveness Target Countries. Each annual MultIChem conference attracted 50 to 75 participants from Europe and International Partner Countries, including the USA, Japan and India (Deliverable 5). These meetings aimed to bring together experts from different research communities studying irradiation-driven chemistry processes, as well as other stakeholders (representatives from industry and radiotherapy centers), in order to consolidate their efforts towards technological breakthroughs in the development of novel and more advanced nanofabrication methods, novel radiosensitisers and nanocatalysts, and novel radiotherapy treatment protocols (Deliverable 4).
The Action has engaged with representatives of industrial companies involved in radiation research and radiation-induced fabrication of nanostructures [Imec (Belgium) and Zeiss (Germany)], fabrication of functionalized NPs for biomedical applications [NH TherAguiX (France)], and companies providing materials and hardware for focused particle beam-based technologies of nanostructure fabrication [TESCAN (Czech Republic) and Quantum Design Microscopy (Germany)]. The list of companies has been extended to several companies in the field of plasma research – Eaton European Innovation Center and Roplass (both Czech Republic). Representatives of these companies have participated in annual MultIChem conferences and workshops and joined the Action as Working Group members (Deliverable 2). Representatives of some of these companies have contributed to the Roadmap paper prepared by the Action members.
The research activities of MultIChem have resulted in the publication of over 70 research papers in international peer-reviewed journals, including publications in high-profile journals such as Chemical Reviews, The Journal of American Chemical Society, Angewandte Chemie International Edition, The Journal of Physical Chemistry Letters, Nanoscale, and others (Deliverable 5). Publications produced by MultIChem members have covered a broad range of topics related to the experimental, theoretical and computational studies of irradiation-driven chemistry processes in molecular and condensed matter systems.