Introducing the SimEA project Seminar Series

The SimEA project Seminar Series aims at promoting and disseminating scientific knowledge, focusing on Computational Science and Engineering, by featuring prominent researchers from around the world who will present their views and address key questions.

Abstract

The ERA Chair project “Modeling and Simulation for Engineering Applications” (SimEA), funded by EU, refers to a new initiative at CaSToRC of CyI regarding the challenges and opportunities arising when advanced computing and data science are utilised to solve engineering problems. The research team, led by ERA Chair Prof. Vangelis Harmandaris, will work on the development of mathematical and computational methodologies for complex molecular systems, with important applications in nano/bio technology.

The team will pursue a program of research excellence and innovation by applying and developing mathematical and computational methods, including multiscale modeling, physics-based and/or data-driven molecular models, uncertainty quantification, and machine learning methods, integrated with High-Performance Computing, for tackling challenging problems in different application areas related to Computational Science and Engineering. Examples include a broad range of systems/materials of great scientific and technological interest, such as nanocomposites, polymers, graphene-based nanostructured materials, proteins, and biomolecular systems.

Following the lecture of Prof. Harmandaris, a postdoctoral SimEA fellow Dr. Petra Bacova will shed further light on the computational design of advanced materials. The main focus will be on the complex polymer materials, addressing three main questions: WHY these materials are interesting, WHAT their composition is and HOW we can model their properties computationally.

About the Speaker

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 several 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.

She has published 18 papers in refereed journals and 4 in refereed conference proceedings. She has attended over 30 conferences and workshops. She joined the SimEA project in November 2020 as a postdoctoral fellow, and she will address 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.
 

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