Pushing the limits of classical molecular simulations

Περίληψη

While classical molecular simulations have been highly successful in predicting a wide range of material properties, they are limited by their reliance on classical approximations that neglect quantum-mechanical effects, particularly in capturing the subtleties of reaction mechanisms. To address this, we employ a hierarchical approach that links quantum-mechanical calculations, such as Density Functional Theory (DFT), with classical molecular simulations. This enables us to investigate the multi-process aging of polymer glasses. Since aging mechanisms affect polymers at the molecular scale, atomistically detailed simulations can provide crucial insights into changes in macroscopic properties, such as the effects of exposure to aggressive chemicals. By introducing a two-level approach—distinguishing between low-level events (e.g., reactions in cavities) and collective phenomena (e.g., relaxation modes)—we have developed a unified description of the time evolution of a physically aging specimen exposed to reactive chemicals.

Σύντομο Βιογραφικό Ομιλητή

Dr. Georgios Vogiatzis is a research scientist at Solvay and a postdoctoral researcher at the School of Chemical Engineering, National Technical University of Athens (NTUA). He also serves as a Lecturer (on a fixed-term contract) in the Physics Department at the University of Thessaly. Dr. Vogiatzis holds a PhD in Chemical Engineering from NTUA, where he worked under the supervision of Prof. Doros Theodorou (doctoral scholarship funded by the Alexander S. Onassis Public Benefit Foundation). His extensive career spans both academic and industrial settings, including roles at Eindhoven University of Technology and the Dutch Polymer Institute (as project leader), with a focus on the molecular simulation of materials. He has made significant contributions to the multiscale modelling of polymer-matrix nanocomposites, the dynamics of glasses, and the links between microscopic structure and macroscopic properties. His work has been widely recognised, including his selection as a 2023 Emerging Investigator in Molecular Systems Design and Engineering, his participation as the Greek representative in the 2017 Young European Scientists (YES2017) workshop of the European Polymer Federation, and his recognition as a finalist for the 2015 Best PhD Theses Awards of the European Community on Computational Methods in Applied Sciences. Dr. Vogiatzis has also received several prestigious awards, including the 2010 Best Diploma Thesis Thomaides Award from NTUA, the 2015 Award for Best PhD Thesis in Computational Mechanics in Greece (from the Greek Association of Computational Mechanics, GRACM), and the 2018 Scientific Excellence Award from the Institute of Complex Molecular Systems (ICMS) in Eindhoven.