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Our main fields of interest spanned various research fields in the past. We are currently working intensively in the development of a large toolbox for applications in Computational Physical Chemistry. We have also established a strong collaboration with the Laboratory of Physical Chemistry in the University of Athens and prof. Jannis Samios. Part of this work is publically available at the Software section.

Molecular Simulations

polymer we are developing code for the efficient simulation of polymers using standard tools of Molecular Mechanics and Molecular Dynamics. We are interested in optimization problems for various force-fields as well as for the use of Ab Initio quantum mechanical calculations. We are also interested in extending our toolbox to incorporate various biological problems like the diffusion of ions in cellular membrane pores.

Force Field Development

cellular Our group is developing a systematic approach for the generation of novel reliable force fields to use in molecular simulations. Quantum mechanical or fine-grained atomistic simulations of single molecules serve as a means to optimise the bonded parameters. Non-bonded interactions are harder to optimise and traditionally required resource-greedy trial-and-error simulations. However, faster approaches have been recently developed as an interesting example, the SAFT molecule-based Equation of States has been employed by the Molecular Systems Engineering Group at Imperial College London. Our approach will be to incorporate that method, employing the SAFT molecule-based Equation of States, in a novel context, towards a force-field engine producing bespoke molecular models for specific systems regardless of their complexity.

Ab Initio Calculations

cellular Although molecular methods offer access to ever larger size and time scales, they are not capable of predicting properties that depend on the electronic configuration of materials. Such properties play a crucial role in a vast range of systems as semiconductors, photovoltaics, thermoelectric and piezoelectric and other electronic or energy harvesting applications. Chemical reaction kinetics, catalyst activity and other areas of interest to chemical industry also benefit from knowledge and understanding of matter at the quantum level. Our group is currently involved in projects related to the above areas. Also development of software libraries sitting on top of popular electronic calculation suites (VASP, Gaussian, QuantumEspresso, etc.) is under way, in order to automate ab initio computations of interesting properties.

Complex Systems

cellular Work in complex systems involves studies in the general theory of Automata with applications in Time Series inspired by the work of our colleague, Dr K. Karamanos. Lately we are expanding our previous work on Cellular Automata as models of complexity using notions from Coordinate Logic Theory based on the work of Dr K. Tsirikolias. Our efforts are towards a vast generalization of existing theory that will unify certain aspects of automata dynamics in the spirit of recent attempts by S. Wolfram. A more concise presentation reviewing our efforts is given in a presentation [PDF] A long term goal of the project is to find a new analog equivalent of digital processors as discussed in the following presentation [PPT]

Workshops

24-4-2015 25 - 6 - 2015 10 - 7 - 2015 Two talks at the Hellenic Institute of Aeronautics & Astronautics
  • Presentation of recent experimental indications for Scalar-Tensor Gravity by Jean-Paul Mbelek [PPT.PDF]
  • A possible alternative to the emdrive based on scalar-tensor gravity by T. E. Raptis [PPT.PDF]

Past Activities



We have also worked at times in areas like Skeletonization, Morphology and Image Processing as well as Cryptography where our late colleague Y. Bakopoulos has had some substantial contribution. We have an active interest in the general theory of dynamical systems and chaos and we often interact with the COSA group.

cellular
 

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