Projects

COST P19 "Multiscale modeling of materials"

Participating countries: Finland, Austria, Belgium, Switzerland, Czech Republic, Denmark, Germany, Spain, France, Iceland, Italy, Poland, Slovakia, Ireland, United Kingdom

COST activity's main aims, tasks, research relevance, problems and expected results

Development and use of new materials requires significant amount of time and human resources, but their emergence strongly influences people's lives. Using the theoretical and experimental approaches developed in the last century, it is possible to predict the structures of various formations that determine the properties of the materials, which helps synthesize materials exhibiting the desired properties. In this process (creation and synthesis of of new materials) multiscale modelling plays a major role, because the macroscopic properties of materials as determined by their microscopicproperties. In recent decades, the multiscale modelling receives big attention, because the determined properties of micro-objects and nano-objects and the predicted intermediate processes usually are not detected in macro-materials. As a result, various hybrid methods that link various disciplines are being developed in order to establish a clearer and broader research tool. Having unified the information obtained in the microscale with materials' macroscopic properties, new materials will be modelled faster and more accurately, which is a key objective of the COST P19 activity, and the following tasks are required for its implementation:

1. Performing the research of the electronic and atomic scale, determine the structural properties of materials, possible chemical reactions, magnetic properties of materials.
2. Link the above-mentioned studies to materials' microscopic and macroscopic properties.

Currently available computing resources allow the execution of accurate theoretical research. However, accurate atomic scale research and assessment of material parameters, important in industrial processes, is very time-consuming, therefore the result of COST P19 activity is knowledge of materials, important in new technologies, and their behaviour in various processes. This knowledge will help to clarify the macroscopic parameters of the materials under research and a calculation tool will be created, that will prevent time and money consuming tests when applied directly, applying the results of theoretical research in industry.

Lithuania's participation in COST P19 activities: research objectives

More and more often attention is drawn to the fact that nano materials are not safe for use due to special properties of these materials, although the detection and removal of particles from the environment is currently in development. On the other hand it is known that various molecules can be inserted inside dendrimers if the correct solvent is chosen; dendrimer molecule's physical properties can be modified by affecting it by light; charge is transfered from dedrimer's centre to its peripheral parts; nanoparticles are inserted in dendrimer by chemical reactions. This allows to see that you can:

1. Create liquid crystal dendrimer sensors for nanoparticles detection in the environment.
2. Find the conditions under which the liquid crystal dendrimers can catch (without chemical reactions) nanoparticles and hold them with their branches.
3. Establish a mechanism for removal of dendrimer with nanoparticles from the environment.

All the above-mentioned possibilities are related to the following purposes: to determine what must be dendrimer's structure and characteristics to enable it to detect nanoparticles and hold them between its branches without any chemical effect.

For more info: http://www.ipm.cz/costp19/

PjezoAdapt - Development and research of mechatronic nanometer resolution multi-dimensional displacements generation / measurement systems

Mechatronics is a natural stage in mechanical science evolution, when mechanical, electrical, control, measurement and computer science sub-systems are integrated in order to develop and produce adaptive, self-training, self-diagnostic and self-repearing equipment. It is an interdisciplinary science which uses knowledge from a variety of scientific fields to create intellectual machines.

The project "Pjezoadapt is designed to develop and practically implement super high accuracy and nanometre resolution mechatronic positioning and multidimensional displacements generation / measurement systems for various kinds of high-tech equipment.

The planned outcome of the project is a new innovative high-tech equipment class - super high precision mechatronic positioning and multidimensional displacements generation / measurement systems, based on "smart materials" properties and innovative technological ideas and solutions integration. It is intended to use modern pjezo-active materials for multidimensional motion generation and transformation, using both their direct and reverse pjezo-effects, and electro and magnetoreologic suspensions, generated by the integrated displacement measuring and adaptive vibrations synthesizing systems for motion parameters stabilization and provision of adaptive self-diagnostics qualities.

Nanometre resolution multidimensional displacement transducers numerical modelling and optimization is performed using Litgrid network infrastructure.

ITER - the International Thermonuclear Experimental Reactor project

The International Thermonuclear Experimental Reactor project (ITER) was initiated in search of alternative energy sources. This project aims to implement the control of deuterium - tritium plasma ignition. Fusion research has a priority place in the European Union 7th Framework Program. In addition to EU, ITER project involves many countries around the world (USA, China, India, Russia, etc.) From Lithuania, Theoretical Physics and Astronomy Institute and Lithuanian Energy Institute participate in the project.

Monitoring plasma centre's temperature and amount of impurities is an important part of diagnosis, which ensures successful reactor work. It is needed to know the precise nuclear data for the identification of plasma impurities.

The high assessment of our institute's scientists' computing capability has led to our institute's participation in the ITER project since 2007, studying the atomic characteristics of tungsten ions. Tungsten is planned to be used in future thermonuclear fusion reactors to cover the inner walls of the tokamak. Due to walls' erosion, the tungsten ions that have gotten in plasma emit photons, thus subtracting energy from the plasma. Energy, which has been emitted by tungsten ions and other impurities, may be critical to further fusion process. It has been found that tungsten ion content should not exceed 10-4 part of all ions so that the ongoing thermonuclear reaction in tokamak does not fade away before even starting. It is required to calculate the wave lengths, occupation of electron levels and the amount of ions with different levels of ionization for successful identification of tungsten lines. It is important for heavy elements to take into account the relativistic effects. Also, the number of layers increases significantly for configurations with open d and f levels. Therefore, these calculations often require lots of computer memory and time. The possibilities, provided by the LitGrid project, allows to perform these calculations, which ensures the successful participation of Lithuanian scientists in the International Thermonuclear Experimental Reactor project, in search of new energy sources.