Maria Pantelidou
PhD Programme: Nanoscience, Materials and Chemical Engineering
Research group: COMPLEXS - Molecular simulation I: Complex Systems
Supervisor: Allan Donald Mackie
Bio
Maria Pantelidou has studied Physics (bachelor degree) in Aristotle University of Thessaloniki, where she chooses the field of the Atmosphere and Environment. After her bachelor degree, she takes an e-learning course named “Introduction to Nanomedicine”, provided by the National Metsovian Technical University of Athens. The next year she started her master in Nanoscience and Nanotechnology at the Universitat Rovira i Virgili. Her master thesis was about molecular simulations of triblock copolymer systems. This work helped her to continuous her research as a PhD student in the same university. As a researcher, she has attended many conferences, workshops and summer schools in Greece as well as in other countries. She is trying to follow her passion for science by participating to different science associations. So, she is an active member of the Panhellenic Physics association and of the Complex Systems association.
Project: Unraveling the Dynamics and Equilibrium Behavior of Pure and Mixed Micelles: Insights from Microscopic coarse-grain modeling
This thesis focuses on exploring and controlling the mechanisms behind the formation and dynamic behavior of pure and mixed micelles, which are widely used across many industries. Single-Chain Mean-Field simulations of coarse-grain models are proposed as a quick and efficient way to explore these complex molecular systems. The thesis is divided into two parts, the first of which explores the dynamic behavior of micelles using time correlation functions and dynamic Single-Chain Mean-Field theory simulations. The results show that the exit of poloxamer copolymers from micelles exhibits four distinct regimes: a fast reorganization, a logarithmic intermediate regime, an exponential intermediate regime, and a final exponential decay. It was observed that the logarithmic response previously believed to be due to polydispersity can also arise from the degeneracy of energy states of the hydrophobic block in the micelle core. This finding suggests that the short-time dynamic response of these systems has an entropic origin rather than being influenced by polydispersity as previously thought. A modified Eyring equation was proposed to reproduce the observed dynamic behavior. The second section of the thesis delves into the examination of the equilibrium behavior of mixed micelles utilizing the Single-Chain Mean-Field method for binary systems.
Open Access publications
- Pantelidou, M.; Mackie, A. D. Coarse-grained mean field simulations of a triblockcopolymer system. The effect of flexibility on the micellization behavior. AIP Conference Proceedings. 2019; p 200010. View full-text
- Maria S. Pantelidou, Fabián A. García Daza, Josep Bonet Avalos, and Allan D. Mackie. Universal Scaling for the Exit Dynamics of Block Copolymers from Micelles at Short and Long Time Scales. Macromolecules, 2022. View full-text
- PHD THESIS: Unraveling the Dynamics and Equilibrium Behavior of Pure and Mixed Micelles: Insights from Microscopic coarse-grain modeling
Outreach activities
- European Researchers’ Night 2020: “Micelles as vehicles for drug delivery systems”.
International secondment
- University of Manchester, UK. 4 months (2020).
