The team is working on the development of novel mathematical and computational methods for the study of molecular systems/materials across multiple length and time scales, and in combining these methods with statistical analysis and data mining approaches.
More specifically the team is oriented in the following research directions:
It is a strategic objective of the group to extend existing synergies with other groups from outside Greece, as well as with research teams at FORTH, for combining different simulation methods, and/or simulations with experiment, in order to provide a fundamental understanding of materials behaviour.
Akrivis, G., Makridakis, C.G. A posteriori error estimates for Radau IIA methods via maximal parabolic regularity, Numerische Mathematik (2022) 150 (3), pp. 691-717.
Grekas, G., Koumatos, K., Makridakis, C., Rosakis, P. Approximations of energy minimization in cell-induced phase transtitions of fibrous materials: Γ- convergence analysis, SIAM Journal on Numerical Analysis (2022) 60 (2), pp. 715-750.
Akrivis, G., Makridakis, C. On maximal regularity estimates for discontinuous Galerkin time discrete methods, SIAM Journal on Numerical Analysis (2022) 60 (1), pp. 180-194.
Reda, H., Chazirakis, A., Savva, N., Ganghoffer, J.-F., Harmandaris, V. Gradient of mechanical properties in polymer nanocomposites: From atomistic scale to the strain gradient effective continuum, International Journal of Solids and Structures (2022) 256, art. no. 111977.
Christofi, E., Chazirakis, A., Chrysostomou, C., Nicolaou, M.A., Li, W., Doxastakis, M., Harmandaris, V.A. Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models, Journal of Chemical Physics (2022) 157 (18), art. no. 184903.
Power, A.J., Papananou, H., Rissanou, A.N., Labardi, M., Chrissopoulou, K., Harmandaris, V., Anastasiadis, S.H. Dynamics of Polymer Chains in Poly(ethylene oxide)/Silica Nanocomposites via a Combined Computational and Experimental Approach, Journal of Physical Chemistry B (2022) 126 (39), pp. 7745-7760.
Patsalidis, N., Papamokos, G., Floudas, G., Harmandaris, V. Understanding the Interaction between Polybutadiene and Alumina via Density Functional Theory Calculations and Machine-Learned Atomistic Simulations, Journal of Physical Chemistry C (2022) 126 (39), pp. 16792-16803.
Reda, H., Chazirakis, A., Power, A.J., Harmandaris, V. Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate, Journal of Physical Chemistry B (2022) 126 (38), pp. 7429-7444.
Jana, P.K., Bačová, P., Schneider, L., Kobayashi, H., Hollborn, K.-U., Polińska, P., Burkhart, C., Harmandaris, V.A., Müller, M. Wall-Spring Thermostat: A Novel Approach for Controlling the Dynamics of Soft Coarse-Grained Polymer Fluids at Surfaces, Macromolecules (2022) 55 (13), pp. 5550-5566.
Reda, H., Chazirakis, A., Behbahani, A.F., Savva, N., Harmandaris, V. Mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of interphases, Computer Methods in Applied Mechanics and Engineering (2022) 395, art. no. 114905.
Rissanou, A., Chazirakis, A., Polinska, P., Burkhart, C., Doxastakis, M., Harmandaris, V. Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations, Macromolecules (2022) 55 (1), pp. 224-240.
Bačová, P., Gkolfi, E., Harmandaris, V. Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles, Nano Letters (2022).
Reda, H., Chazirakis, A., Behbahani, A.F., Savva, N., Harmandaris, V. A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials, MethodsX (2022) 9, art. no. 101931.