Abstract

Today, computational science & engineering (CS&E) and data-processing affect our day-to-day lives more than ever. To name 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 large-scale computational infrastructures, we improve health services by using extensive data analysis, and we optimize design, manufacturing, and operations by analysing vast amounts of data. To achieve all the above, an indispensable and essential condition is the development of novel high performance materials, which enable applications that would be otherwise infeasible. In this respect, modelling and testing rationally designed complex materials is an emerging field that can yield novel materials with superior properties and added functionalities.

Here, we present you an overview of simulation methodologies, and data-intensive computing, across spatiotemporal scales, for predicting the macroscopic properties of complex nanostructured materials. We focus on soft matter systems; the latter comprising a variety of physical systems, which are deformed or structurally altered by thermal or mechanical stress of the magnitude of thermal fluctuations, including among others polymers, liquids, colloids, and various biological materials. We propose systematic hierarchical methods involving ab-initio calculations, detailed all-atom simulations, mesoscopic approaches and continuum modeling. The models are derived through a “bottom-up” data-driven strategy, using information from the detailed scale and machine-learning algorithms. The systematic linking of the different scales allows the quantitative prediction of structure-property relations of specific systems, providing a fundamental understanding of complex physical systems, leading at the same time to the rational design of advanced materials.

About the Speaker

Professor Vagelis Harmandaris,
The Cyprus Institute, European Research Area Chair in Simulations for Engineering Applications (SimEA) & Institute of Applied and Computational Mathematics, IACM/FORTH, Greece

Prof. Vagelis Harmandaris holds the ERA Chair in “Modeling and Simulation for Engineering Applications” (SimEA) at CaSToRC of The Cyprus Institute. He holds a PhD in Chemical Engineering from the University of Patras, Greece. He heads the SimEA group focusing on the development of mathematical and computational methodologies for complex molecular systems, with important applications in nano/bio technology.

Before joining the Cyprus Institute he was full Professor in the Department of Applied Mathematics at the University of Crete (currently on leave). He is also affiliated researcher at the Institute of Applied and Computational Mathematics of the Foundation of Research and Technology – Hellas (FORTH). In the past, he was researcher at the Max Planck Institute for Polymer Research, Mainz, Germany. He was involved in many projects funded by the European Union (Horizon and FP7 programs) and via national grants in Germany (DFG) and Greece (ELIDEK); in several of them as coordinator. He has been a Reviewer for a large number of International Journals, for the European Union, and for various institutions among which the National Science Foundation (USA), the European Science Foundation (ESF), and the Partnership for Advanced Computing in Europe (PRACE). He has also been the organizer and co-organizer of more than 30 International workshops and conferences, and has served on a number of international advisory committees and bodies.

He has been the author of more than 90 papers in refereed journals, 1 book, 3 chapters in books, and about 100 in refereed, and non-refereed, conference proceedings. His work has been presented more than 150 times (70 invited) in international conferences and academic and industrial institutions. As of December 2021, his articles have received 3692 citations in Web of Science (h-index is 31) and 4870 in Google Scholar.

Contact This email address is being protected from spambots. You need JavaScript enabled to view it.

View all CyI events.