We mediate efficient utilization of our leading national supercomputing infrastructure in order to increase the competitiveness and innovation of Czech science and industry. IT4Innovations primarily provides computational resources to researchers and academics from the Czech Republic as part of the Open Access Grant Competition. Within this competition in the years 2013-2020, 902 projects with a total of 1,027 billion core hours have been supported so far with the overall demand for the computational resources exceeding 1,404 billion core hours in this period (a core hour = one processor core per hour).
Computational resources allocated within the Open Access Grant Competitions in 2020 by scientific disciplines [%]
Computational resources allocated within the Open Access Grant Competitions in 2020 by institutions [%]
selected projects from 23nd open access grant competition
Properties of Nanoparticles Intended for Medical Applications
By reducing the volume of a solid below a certain limit, the solid changes its properties. This is called a dimensional phenomenon, and the particles of about the size of a tenth the thickness of a spider's fiber are called nanoparticles.
Nanoparticles are widely used in medicine. Because of their small size, they can deliver medicine directly to the affected tissue, act against bacteria and viruses, and help in the examination and treatment of tumors. Magnetic nanoparticles have a special status as they can be controlled outside the body by an external magnetic field and used to heat a tumour to temperatures leading to its destruction. The properties of nanoparticles are closely related to their structure and knowledge of this relationship helps in their preparation. Within the project supported by GA CR, the relationship between structure and magnetic properties is studied, and experimental findings are combined with calculations performed at IT4I (Dr. M. Friák) so as to enable deeper understanding of these relationships.
Picture: Trasmission electron microscope image showing the regularly arranged atoms in the crystal structure of an Fe-O nanoparticle (1 nm is a billionth of a meter).
Quantum-chemistry calculations belong to time-consuming tasks performed on modern supercomputers. There have been developed many commercial and open-source software packages. The vast majority of chemical systems can be treated using standard numerical approaches, giving results in a relatively short time. However, there exist systems, where these methods fail to find the solution. A development of alternative numerical approaches is desirable and belongs to the interests of our research. For the purposes of their testing, we develop our own software. Since the calculations are quite demanding, it is worth investing effort in the optimization of the use of parallel architectures. The goal of this project is to make existing codes more efficient, which in the future will lead to faster production of the numerical data and also to lower requirements for computing time..
Picture: Chemical systems used for testing numerical methods under development (left, Cadmium-Imidazole cation, right, Rhodium complex). The electron density is shown around the coloured atomic nuclei.
Fluid Flow Simulations in a Complex Computational Domains
Call: 23nd Open Access Grant Competition; OPEN-23-35
Researcher: Kryštof Mráz
Institution: Brno University of Technology
Porous structures and products with a complex inner geometry are still considered as a considerable challenge for standard computational modeling. Heat exchangers made of polymeric hollow fibers can be considered as a porous structure as well, because they normally consist of hundreds or thousands of fibers with outer diameter approx. 1 mm. However, the comprehensive numeric simulation of the whole heat exchanger is highly desirable, because it would fill the gap between rather simplifying analytical models and empirical experiments. The aim of this project is to utilize the so-called Lattice Boltzmann method for numerical simulation of flow and heat transfer through hollow fiber heat exchangers. This method is unique in the fact that it is based on statistical physics of molecular motion in gases. An important aspect of this method is also its suitability for parallel high-performance computing.
With the growing importance of electronics and satellites to humanity, the impact of solar activity on our society is increasing. Last winter, for example, SpaceX lost 40 satellites after one solar flare followed by a coronal mass ejection and a geomagnetic storm. As the sun does not fit in a lab, computer experiments are used for its research. By comparing simulation results with observations, our hypotheses can be tested. In this project, own software is used to model processes in the solar atmosphere, including simulating the reconnection of the magnetic field that leads to a solar flare. In the figure, you can also see the sections of the 3D model of the solar atmosphere above the sunspot (magnetic field lines and magnetic to plasma pressure ratio) that are used to model wave propagation. 3D simulations are computationally intensive and would be virtually impossible to perform without supercomputers and efficient methods.
Interactions of surfactant-coated triglyceride nanodroplets with the tear film lipid layer in the context of dry eye disease
Dry Eye Disease (DED) is a severe ocular disease that affects up to 30% of the global population.
One of the main challenges in its treatment is to stabilize the eye’s surface barrier, called the Tear Film Lipid Layer (TFLL). State-of-the-art ophthalmic formulations are based on eye drops containing lipid-based nano-emulsions. The project submitted to the IT4Innovations aimed at studying such emulsions in contact with the TFLL model using Molecular Dynamics simulations. In particular, we explored how such nanodroplets spontaneously transfer from an aqueous environment to TFLL, spread on its surface, and then incorporated into the tear film (Figure 1). We reckon that our project has a concrete impact on society as the results can help design new, better lipid nanodroplets for DED treatment.
Picture: Snapshots from Molecular Dynamics simulations of one nanodrop spreading over TFLL.