molecular simulation, multiscale modelling, machine learning-aided molecular simulation, macromolecules, polymer-based materials, ionic liquids


Dr. Niki Vergadou holds a Diploma in Physics from the University of Ioannina, Greece, an MSc Degree in Polymer Science and its Applications and a PhD (2006), both from the Chemistry Department of the University of Athens, Greece. Her work involves the development and implementation of computational methods and algorithms for the molecular simulation of materials, the prediction of their properties and the investigation of the molecular mechanisms that govern the macroscopic behavior of materials. Her research interests include the study of complex chemical systems such as non-ideal fluids, ionic liquids, macromolecular, graphitic and composite materials using a multitude of methodologies at various length and time-scales such as transition state theory of infrequent events (TST), molecular dynamics (MD) and Monte Carlo (MC) simulations, coarse-grained (CG) models and Kinetic Monte Carlo techniques (KMC). She is also working on the development of integrated schemes of artificial intelligence (AI) and machine learning (ML) methods in molecular simulation and materials modelling.


Romanos, G., Vergadou, N. and Economou, I.G., Ionic Liquids in Carbon Capture CRC Press, Pages: 73-141, 2022 [doi]

Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls Article Number: 51, 2022 [doi]

Nasikas, Dimitris, Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Investigation of Machine Learning-Based Coarse-Grained Mapping Schemes for Organic Molecules Article Number: 51, 2022 [doi]

Ricci, E., Vergadou, N., Vogiatzis, G.G., De Angelis, M.G. and Theodorou, D.N., Molecular Simulations and Mechanistic Analysis of the Effect of CO2Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene Macromolecules, Volume 53, Pages: 3669-3689, 2020 [doi]

Vergadou, N. and Theodorou, D.N., Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers Membranes, Volume 9, Article Number: 98, 2019 [doi]

Economou, I.G., Krokidas, P., Michalis, V.K., Moultos, O.A., Tsimpanogiannis, I.N. and Vergadou, N., The role of molecular thermodynamics in developing industrial processes and novel products that meet the needs for a sustainable future Pages: 635-660, 2017 [doi]

Vergadou, N., Androulaki, E. and Economou, I.G., Molecular Simulation Methods for CO2 Capture and Gas Separation With Emphasis to Ionic Liquids Taylor and Francis, Pages: 79-111, 2017 [doi]

Vergadou, N., Molecular simulation of ionic liquids: Complex dynamics and structure Volume 219, Pages: 297-312, 2017 [doi]

Zubeir, Lawien F., Rocha, Marisa A. A., Vergadou, Niki, Weggemans, Wilko M. A., Peristeras, Loukas D., Schulz, Peter S., Economou, Ioannis G. and Kroon, Maaike C., Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation Phys. Chem. Chem. Phys., Volume 18, Pages: 23121-23138, 2016 [doi]

Vergadou, N., Androulaki, E., Hill, J.-R. and Economou, I.G., Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field Physical Chemistry Chemical Physics, Volume 18, Pages: 6850-6860, 2016 [doi]

Kritikos, G., Vergadou, N. and Economou, I.G., Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids Journal of Physical Chemistry C, Volume 120, Pages: 1013-1024, 2016 [doi]

Tzoupis, Haralambos, Leonis, Georgios, Avramopoulos, Aggelos, Reis, Heribert, Czyznikowska, Zaneta, Zerva, Sofia, Vergadou, Niki, Peristeras, Loukas D., Papavasileiou, Konstantinos D., Alexis, Michael N., Mavromoustakos, Thomas and Papadopoulos, Manthos G., Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays Journal of Molecular Graphics & Modelling, Volume 62, Pages: 138-149, 2015 [doi]

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