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Modeling of Molecular Nanotechnology Materials


Comprehensive Analyze of Modeling and Creation of Molecular Systems –Materials of Molecular Nanotechnology

Tech Area / Field

  • PHY-SSP/Solid State Physics/Physics
  • FIR-MOD/Modelling/Fission Reactors
  • INF-SOF/Software/Information and Communications
  • MAT-ALL/High Performance Metals and Alloys/Materials

3 Approved without Funding

Registration date

Leading Institute
Georgian Technical University, Georgia, Tbilisi


  • National Technical University of Athens / School of Mechanical Engineering, Greece, Athens\nUniversity of Tokyo / Graduate School of Frontier Sciences, Japan, Tokyo

Project summary

A fundamental aspect of modern molecular nanotechnogy implies the design, modeling, and fabrication of molecular machines and molecular devices. Molecular nanotechnology is a term given to the concept of engineered nanosystems operating on the molecular scale. Market assessment for the nanotechnology sector is a difficult task, because there is no generally accepted definition of nanotechnology and it is a very broad area comprising multiple technological fields and branches. In addition, many of the nanotechnology areas are at a very early stage of development, which makes an assessment of future market potentials very difficult.

The purpose of the project consists in the development of novel nanocomposite materials possessing a wide spectrum of the physical, chemical and biological properties which can be realized in various scopes. The development of optimization strategies in the molecular nanotechnology (for example, protein folding and atomistic structural determination of macromolecules and clusters) is a subject of great importance. Generically, in optimization problems the overall performance of the system is represented by a multi-variant function called the objective function; for example, the energy of a polyatomic aggregate with the atomic coordinates as variables. Optimal conditions are achieved when the objective function reaches its global extremum, i.e., minimum energy in the above example. However, for systems characterized by a large number of parameters, finding the extreme and, in particular, the global extreme is a vexing problem. The main difficulty is that the global extremum of a real multivariate function is actually a local property, thus requiring an exhaustive search. Furthermore, proving that the global extremum has indeed been found seems to be a rather unattainable task for most systems of interest. Several methodologies aimed at global optimization have been developed. These include gradient and Hessian methods, stochastic and simulated annealing, deterministic techniques, genetic algorithms and other approaches.

The project concerns their applications to the growing field of materials chemistry, where modeling techniques are widely used in an increasingly predictive manner. We will focus on modeling at the atomic and molecular level, although we recognize the importance of atomistic modeling making links to modeling at larger lengths and time scales.

The objective of the project addresses to the modeling at the nanoscale level, and analyze of new modeling methods of inorganic (not complicated structure) molecular systems for creation of prospective materials. Practical applications of these materials are connected with the fabrication of molecular machines and molecular devices. Molecular modeling is extremely useful tool for synthesis of molecules on the screen assembles at your command, spin with the touch of a mouse, and change color. More importantly, it’s a great way to get another perspective on what makes labstyle organic chemistry (and the world around us) go. The properties exhibited by substances and the reactions which they undergo are a direct consequence of molecular structure, that is, atomic geometry and electronic distribution. It is thus clear that one must have a good model of chemical structure in order to be able to understand and predict chemical behavior.

Practical interest to this project is stipulated by the possibility of commercialization of this outcome is determined by the fact that the simulation of new nanomaterials is perspective for creating molecular machines and molecular devices. Originality of the project is caused by several reasons. At first, there is the research and simulation analysis of molecutar structure and forming. Second reason is geometry optimization using the methods of Artificial Intelligence.

The work on the project will be performed at the GTU. Leading scientific workers having an experience with technology development as well as scientific investigations belong to the Institute. They represent the main body of the project team. All of them have scientific ranks.

6 scientists of previous weapon expertise participate in the project. The proposed project provides an opportunity for continuing our ability to be reoriented to peaceful activities. The project supports as well earlier applied peaceful investigations. The integration of the scientists of the GTU into the International Science Community is encouraged. The project sustains the actual prospects of setting up a joint venture with a foreign firm, thereby transmitting to the market economy.

Foreign collaborators for the project were chosen. Their interest is providing opportunity for exchanging information during implementation of the project, commenting the technical reports, checking the results and control of the project activities, joint attendance to conferences, workshops and participation in publications. The technical approach and methodology have been preconditioned by the objective of the project, its scope and expected final results. The equipment and facilities used earlier to conduct the research and development work mainly are available at the GTU.