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Maria Pantelidou

PhD Programme

Nanoscience, Materials and Chemical Engineering

Research group

COMPLEXS - Molecular simulation I: Complex Systems


Allan Donald Mackie


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: Molecular simulations of different complex systems: Static and dynamic properties of self-assembling surfactant and polymer solutions using coarse-grained models

Surfactants are amphiphilic molecules consist of hydrophobic heads and hydrophilic tails. Micelles appear when surfactants in an aqueous media, start to self-assembly into aggregates above a certain concentration which is called Critical Micelle Concentration (CMC). This physical mechanism is key to develop new intelligent materials having a strong impact in selective drug delivery, tissue repair, molecular recognition, and many others. In this thesis, Single Chain Mean Field Theory and Dissipative Particle Dynamics are used as simulation methods to study the effect of changing the surfactant chain flexibility on the micellization static and dynamic behaviour. CMC, Aggregation Number, micellar size and the evolution of the surfactants during time, were examined by using a Coarse-Grained model for the L44 Pluronic, a trademarked type of triblock copolymer, in water at a constant temperature of 370C. For our hypothetical study, on investigating the effect of stiffness in micelle's formation, we have changed arbitrarily the surfactant chain flexibility by changing the number of the Kuhn segments. For example, for a total flexible chain we have used 2 consecutive monomers in case of PO and 2 monomers in the case of EO species. On the other head, for a total rigid chain we have used 10 consecutive monomers in case of PO and 23 monomers in the case of EO.