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Modeling and Simulation for Engineering Applications

Periodic Reporting for period 1 - SimEA (Modeling and Simulation for Engineering Applications)

Reporting period: 2019-01-01 to 2020-03-31

- A need to enhance the research and innovation capacity of CaSToRC:
The Cyprus Institute (CyI) is a non-profit science and technology research institution that draws from the expertise of an international, multidisciplinary network of researchers. The institute has four primary research centers that focus on solving issues that are pertinent on a national and international level. Of these is the Computation-based Science and Technology Research Center (CaSToRC), which is involved in multidisciplinary research centred around high performance computing (HPC) and data science approaches. One of the overarching objectives of the SimEA project is complementing the domains of research activity of CaSToRC with the missing computational engineering component. It is envisaged that this will significantly enhance its research portfolio, applied science applications, funding opportunities, collaborations, and innovation capacity to better exploit its research outcomes.

- Importance for society
In general, computational disciplines and data processing affect our day-to-day lives in many ways. To mention just a few examples, we travel in cars and airplanes designed through modelling and simulations, we develop novel materials and study the environment with the help of HPC systems, we improve health services by using extensive data analysis, and we optimize design, manufacturing, and operations by analyzing vast amounts of data. In the SimEA project, we will develop and apply mathematical and computational models to study and design complex molecular systems to address a variety of problems. For example, we will develop methods to predict the structure-property relations of heterogeneous polymer-based nanoparticles, which could have strong technological and economic impacts due to their potential for various important applications, for example in automotive (tire) industry, in biotechnology (e.g. drug release) and in energy field, e.g. as energy storage systems, such as for the fabrication of solid polymer electrolytes for lithium-ion batteries.

- The overall objectives of the SimEA project are to:
1. Recruit the ERA chair and his research team.
2. Establish new research initiatives that are in accord with the Smart Specialization Strategy of Cyprus. This will allow for access to local funding which will ensure a more sustainable future for CaSToRC.
3. Forge new local and international collaborations with academia and industry.
4. Create an innovation focal point hub related to “computational science and engineering” (CS&E) at CyI, in close collaboration with other academic institutions across Europe and worldwide. Synergies with industry will serve to enhance the innovation capacity of CaSToRC.
5. Enrich the curriculum of PhD and MSc programs - the ERA chair will be involved in teaching activities related to computational engineering within the institute.
6. Raise awareness of the importance of computational engineering and its impact on society.
7. Establish CaSToRC as a national center hub for advanced computing which will serve to advance research, education, and the scientific career of students and young researchers with multi-disciplinary skills in the areas of algorithms, analysis of big data, and simulation methods.
- Prof Vangelis Harmandaris has been recruited as the ERA chair. He is a world-class researcher with an excellent track record in computational engineering. His research is complementary to that of CaSToRC and the Smart Specialization Strategy of Cyprus.

- Prof Harmandaris has recruited a versatile team of highly qualified professionals that will drive both the scientific and innovation aspects of the project. Currently, the team is comprised of Assist. Prof Nikos Savva, four post-doctoral research fellows, three PhD students, a managing coordinator, and a scientific coordinator.

- Dissemination of our research results to the scientific and general community is currently achieved and will continue in the following ways: the ERA chair has already published four research papers in peer-reviewed journals as a part of the SimEA project. The SimEA webpage has been launched and is kept up-to-date with all the latest information pertaining to the project. The Seminar Series has commenced, with the inaugural lecture by Prof Harmandaris on 5th November 2020. It is envisaged that a lecture will be given every two weeks. In the future, industry weeks will be held twice a year and our team will present in the upcoming European Researchers’ Night.

- Currently, Prof Harmandaris offers a PhD course in “Computational Approaches for Complex Molecular Systems”, whereas Dr Savva offers a graduate level course for PhD and MSc students on “Mathematical Modelling and Simulation”. This is in line with one of the main objectives to develop new curricula and training courses in computational engineering, noting also the recent accreditation of a new PhD program, which includes courses which align with the domains of research activity of the team of the ERA Chair.

- As part of its mission to enhance the innovation capacity of CaSToRC, SimEA has established a management and Innovation Office (MIO). Currently, MIO is comprised of an innovation scout and two scientific coordinators who will support CaSToRC researchers at all stages of the project, from grant proposal preparation to project implementation and knowledge management.
In addition to the research impacts, the expected impacts of the project, including socio-economic, are:

- First and foremost, the SimEA team will address challenges related to nano-biotechnology, with potential applications in renewable energy, drug design, packaging industries, etc.

- The SimEA team will participate in funding calls throughout the lifetime of the ERA chair which is crucial to ensure the sustainability of the SimEA project and the CaSToRC research centre and its employees, including research and administrative personnel. Of course, introducing the computational engineering element to CaSToRC will expand the research scope of CaSToRC and thus, present more funding opportunities for which CaSToRC is eligible on a national and global level.

- Innovation and business development will be achieved through collaborative projects with industry and the establishment of start-up companies. This will also serve to enhance the commercialization skills of the SimEA team.

- Advance industrial capabilities in Cyprus in several domains, such as nano-bio-technology, computer-aided design of drugs, industrial design, and consumer services.

- The emergence of new business models can also be realized through the development of industrial access models to support industrial users of CaSToRC’s computational infrastructure. This will also help CaSToRC realize one of its primary objectives which is to establish itself as a hub for advanced computing in Cyprus and the Middle East.

- Guidance in career development and training of the SimEA research team thereby supporting a knowledge-based economy at the cross-roads of HPC Models - Big Data Processing – Artificial Intelligence, and increasing employment opportunities for highly qualified scientists and engineers and

- Attract highly qualified personnel from abroad.

- Prof Harmandaris will teach additional courses to students and researchers at the institute thereby enhancing their knowledge in computational engineering.