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The Computation-based Science and Technology Research Centre (CaSToRC) of The Cyprus Institute has become part of the recently funded European Centre of Excellence (CoE) in Exascale Computing “Research on AI- and Simulation-Based Engineering at Exascale” (RAISE), funded under the H2020-INFRAEDI-2018-2020 call. The CoE will advance the use of high performance computing (HPC) capabilities for the upcoming exascale computers in engineering applications. The involvement of CaSToRC in RAISE pertains to work packages 3 (Compute-Driven Use-Cases towards Exascale), 4 (Data-Driven Use-Cases towards Exascale), and 6 (Outreach and services). In the context of WP3, physics-informed machine and deep learning algorithms are employed in computational fluid dynamics in an effort to understand the behaviour of liquids on surfaces, with applications in the optimization of surface features for facilitating droplet transport for water harvesting, printing technologies and oil recovery, among others. Herein, “Task 3.5: AI for wetting hydrodynamics” is led by Assist. Prof. Nikos Savva. In addition, CaSToRC, through its collaboration with the Delphi consortium that is comprised of approximately 30 international companies in the geo-energy sector, will work on the optimization of seismic imaging methodologies using AI, simulation and data assimilation approaches to enhance our ability to identify subsurface hydrocarbon reservoirs (WP4). Finally, CaSToRC will be engaged in the outreach and services activities of WP6. 

 

NANOMEC

Dr. Hilal Reda has been awarded a Marie Sklodowska-Curie Individual Fellowship to conduct research within the “NANOMEC” project under the supervision of Prof. Harmandaris. This project deals specifically with the development of polymer nanocomposites (PNCs) for novel applications, which have attracted considerable interest in recent years due to the enhanced properties of PNCs, including mechanical rigidity, stiffness and toughness, electrical and thermal conductivity, etc. These superior properties, coupled with the fact that PNCs are environmentally friendly, offer unique design possibilities for creating functional materials for emerging applications. Predicting and tuning the properties of PNCs from their molecular structure is a grand challenge, due to the complexity of the polymer/solid interfaces, and the multiple spatiotemporal scales associated with PNCs. This project addresses these challenges by proposing a multiscale computational methodology to predict the mechanical properties of PNCs, which involves microscopic simulations, homogenization approaches and continuum models. First, detailed atomistic molecular dynamics simulations will be performed on prototypical PNC systems with a few NPs. Then, results from the atomistic simulations will be used to parameterize homogenized continuum mechanical models, obtaining the mechanical properties of large-scale realistic systems by up-scaling towards the continuum limit. The whole approach will be applied and extended to various settings, with emphasis on non-classical effective properties, such as negative Poisson ratios and chiral effects, using various types of NPs to reinforce the polymeric matrix, determining optimal designs that lead non-classical properties, as well as introducing the effect of viscosity to study long-memory effects in PNCs via a generalized homogenization methodology. This project will serve to expand Dr. Reda’s experience, research competencies and professional networks, enhancing the development of his career as an independent researcher. Further details can be found in Dr. Reda's SimEA group introductory presentation, given in June 2021:

  

 

Past researchers and continued collaborations

Dr. Petra Bacova

Dr. Petra Bacova is a physical chemist. She received her Ph.D degree from the University of the Basque Country in 2014 under the framework of Marie Curie ITN Dynacop. She spent various years as a post-doctoral fellow at IACM-FORTH in Crete, where she was involved (among others) in a project focused on nanostructured materials with application in energy under the Stavros Niarchos fellowship and in a project in collaboration with Goodyear. During her research stay in the Materials Physics Center in San Sebastian in 2016, she was part of a multidisciplinary national project concerning single-chain polymer nanoparticles. Her research interests include simulations of all types of polymer materials. As a postdoctoral researcher in the SimEA group, she addressed a well-known problem of the degree of star penetration and of the cooperative motion of star-like molecules in dense (melt) conditions, by employing atomistic molecular dynamics simulations in combination with specifically designed analysis tools. In addition she has been involved in the project development of molecular simulation methods of polymeric nanocomposites for tire applications, in the framework of a research collaboration with the company Goodyear. Dr. Bacova continues to work closely with the SimEA group through these two research projects.