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Monika VšianskáPoster sessionPoster
Local chemical composition of grain boundaries (GB) usually differs from that of bulk crystal. Region, where two or more grains are connected often comes with an extra space that usually serves as a location where various impurities tend to segregate. Effect of segregated impurities has been extensively studied using ab initio calculations and molecular dynamics simulations. While the former...
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Michal Svatos (FZU, AV CR)Poster sessionPoster
For several years, the distributed computing of the ATLAS experiment at the LHC has been granted opportunistic use of computing resources of the Czech national HPC centre, IT4Innovations. With the introduction of Karolina HPC, resources provided to ATLAS significantly increased, but with lower efficiency. The inefficiency arose because ATLAS jobs, designed for 8 cores, have a rather short...
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Dr Damien Gagnier (Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University)Poster sessionPoster
Common-envelope evolution is arguably the most crucial major process in binary stars evolution, but also the least-well-constrained and more generally one of the most important unsolved challenge in stellar evolution.
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Great efforts and progress have been made to confront numerical simulations outcomes to observational constraints over the last few decades. However, because of the wide range... -
Hugo McGrath (UCT Prague)Poster sessionPoster
Ribosomes are the biomolecular factories in charge of protein synthesis and are thus essential for life as we know it. In order to better understand proteosynthesis it is important to understand the ways in which it is regulated. The regulatory mechanisms may involve conformational changes of the ribosome induced by external factors possibly transferred over large distances. The principles of...
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Kristián Kadlubiak (Brno University of Technology)Poster sessionPoster
The non-uniform Local Fourier Basis (LFB) method is designed to optimize memory consumption and increase the performance of strongly heterogeneous simulations. A crucial part of this modification is spatial resampling at resolution interfaces. The performance and accuracy of the simulation are closely tied to the performance and accuracy of resampling. In practice, these two aspects are...
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Petra Kührová (Regional Center of Advanced Technologies and Materials, The Czech Advanced Technology and Research Institute, Palacký University Olomouc)Poster sessionPoster
Guanine-rich DNA sequences are capable to form non-canonical four-stranded secondary structures called G-quadruplexes (GQs). They are prevalent in gene promoters or telomeres, where they play role in key biological functions, such as maintenance of genome integrity, transcription, replication or epigenetic regulation. GQ formation is involved in development of genomic diseases such as some...
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Petr LinhartPoster sessionPoster
uL22 is one of the universally present ribosomal proteins. Its β-hairpin loop protrudes from the ribosome surface into the exit tunnel. In this work, I have performed all-atom simulations of this isolated uL22 fragment dissolved in water using two different simulation techniques (unbiased molecular dynamics and Hamiltonian Replica Exchange) and 3 force fields. The goal was to examine the...
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Jan Ludík (University of Chemistry and Technology, Prague), Ms Veronika Kostková (University of Chemistry and Technology, Prague), Ctirad CervinkaPoster sessionPoster
Polymorphism of elements or compounds means that these substances can exist in more than
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one crystalline form. Due to the different mutual arrangement of molecules in these
polymorphs, both their static electron energies and their dynamic degrees of freedom vary.
As a result, different polymorphs of the same substance exhibit different physical properties.
Pharmaceutically active... -
Matúš Kaintz (Czech Technical University in Prague)Poster sessionPoster
Diamond as a material of extreme properties has already proved to be a very promising candidate to build nanoengineered devices with a vast variety of applications such as in nanophotonics, optomechanics, photovoltaics and electronics. To harness diamond properties in an optimal way, it is then crucial to understand how its entangled electronic and geometric properties determine the width and...
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Ondřej OlšákPoster sessionPoster
Computing Sparse Fourier transforms is becoming popular in many applications working with large signals that are sparse in the spectral domain. This poster compares the performance of several C++ libraries computing the Sparse Fourier transform including MSFFT, AAFFT, DMSFT and GFFT. The proposed benchmark consists of random signals with various length and sparsity as well as signals received...
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Petr TousPoster sessionPoster
Crystalline caged hydrocarbons serve as suitable candidates for the study of the effect of local disorder on solid phase thermodynamic properties. The carbon skeleton of these compounds is often compact and experiences a considerable amount of strain. This puts caged hydrocarbons in a unique position as molecules of interest in the fields of explosive materials, energy conservation, and drug...
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Pavel Ondračka (MUNI)Poster sessionPoster
The bench-mark protective coating material utilized in the cutting and forming applications is TiAlN exhibiting high hardness as well as stiffness. Unfortunately, these favorable properties are associated with unwanted brittle deformation behavior resulting upon mechanical loading in the formation of cracks which limits the performance and lifetime of the coated tools. From a materials design...
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Martin Matys (ELI Beamlines / Czech technical university in Prague)Poster sessionPoster
The shaping of a time profile of the high-intensity laser pulse can substantially influence
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electron and ion dynamics in the irradiated target. It was shown that a steep time profile could
mitigate the development of transverse short-wavelength instabilities with Rayleigh-Taylor-like
features to use long-wavelength corrugation of the target for quasi-monoenergetic ion accel-
eration [1].... -
Prokop Hapala (FZU - Institute of Physics of the Czech Academy of Sciences)Poster sessionPoster
On-surface chemistry complemented with scanning probe microscopy (SPM) opens a completely new area of single-molecular organic synthesis and nano-fabrication. But this unparalleled level of atomic control and insight can be achieved only by close collaboration between SPM experiments with simulations. Currently these simulations are often unnecessarily costly and laborious due to lack of...
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Petra Čechová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc: Olomouc, CZ)Poster sessionPoster
Lipid nanoparticles (LNPs) as the carrier systems of pharmacologically active compounds have entered the spotlight during the Covid19 pandemics in the mRNA containing vaccines. However, the technology of nanoparticle drug delivery has been also studied as a tool for cancer or rare disease therapy. The advantage of LNPs comprised of ionizable lipids (ILs) is in the tunability of the IL...
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Marta Jaros (Faculty of Information Technology, Brno University of Technology)Poster sessionPoster
Designed for use with transcranial ultrasound stimulation (TUS) techniques, k-Plan is an advanced modelling tool for the precision planning of TUS procedures. k-Plan uses a streamlined and intuitive workflow that allows users to select an ultrasound device, position the device using a template or medical image, and specify the sonication parameters.
High-resolution calculations of the...
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Jan Heyda (University of Chemistry and Technology, Prague)Poster sessionPoster
The so-called smart materials are unique for their ability to rapidly and fully reversibly change physical or chemical properties upon exposure to external stimuli, such as temperature, light, pH, or solvent quality.
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In this contribution, we have taken under focus the prominent example of thermoresponsive polymer, which conformation can be near critical temperature modulated by the addition... -
Elliot PervizPoster sessionPoster
Transition metal dichalcogenides (TMDs) are perhaps the most promising substitute for graphene for building the next generation of low-dimensional functional materials. In addition to the versatile chemical composition and stoichiometry, dimensionality plays a key role in determining the characteristics of TMDs. Nanodevices in static or dynamic conditions experience nanotribological effects...
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Andrzej Piotr Kądzielawa (IT4Innovations, VŠB-TUO)Poster sessionPoster
While the elastic properties of a composite microstructure are relatively straightforward in obtaining (e.g., using the resonance ultrasound spectroscopy), the features of a single grain are not directly measured. Here, we show our approach to determine these properties by employing large-scale ab-initio modeling techniques. Furthermore, we quantitatively reproduce the observed values of the...
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Mr Martin Heczko (Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology)Poster sessionPoster
The Ni-Mn-Ga ferromagnetic shape memory alloys have exceptional magneto-deformational properties, such as giant magnetic field induced strain (MFIS) in martensitic phase [1]. This effect originates in the high mobility of twin boundaries combined with large magneto-crystalline anisotropy [1,2]. MFIS allows use of the alloy in applications such as micro-sensors and actuators [3] or as...
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Dr Miroslav Rubes (IOCB, AS, CR)Poster sessionPoster
Acid forms of zeolites have been used in industry for several decades but scaling the strength of their acid centers is still an unresolved and intensely debated issue. The Brønsted acidity strength in aluminosilicates measured by their deprotonation energy was investigated for FAU, CHA, IFR, MOR, FER, MFI, and TON zeolites by means of periodic and cluster calculations at the density...
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Prashant DWIVEDI (Czech Technical University)Poster sessionPoster
P. Dwivedi$^{1}$, A. Fraile$^{2}$, G. Bonny$^{3}$, T. Polcar$^{1}$
$^{1}$Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical
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University in Prague, Karlovo náměstí 13, 121 35, Czech Republic
$^{2}$Nuclear Futures Institute, Bangor University, Gwynedd, LL57 2DG, United Kingdom
$^{3}$Nuclear Materials Science Institute, SCK CEN, Boeretang 200, B-2400 Mol,... -
Ms Gabriela Nečasová (Faculty of Information Technology, Brno University of Technology)Poster sessionPoster
The contribution focuses on the parallel numerical solution of partial differential equations. The original problem is transformed into the system of ordinary differential equations using the method of lines. The resulting system of ordinary differential equations is solved by a higher-order numerical method based on the Taylor series. The numerical solution is compared with the...
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Felipe Castro NepomucenoPoster sessionPoster
Proteins are the most ubiquitous biomolecules in nature. In the first seconds of their existence, proteins are confined to the exit tunnel of the ribosome, the cell’s protein assembler. Under confinement, proteins behave differently than when free in aqueous solution. The principles of protein translocation through the confined space have been the target of previous studies. The difference of...
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Jana Pavlů (Department of Chemistry, Faculty of Science, Masaryk University)Poster sessionPoster
Monika Všianská$^{1}$, Iva Rambousková$^{1}$, Aneta Benešová$^{1}$, Jana Pavlů$^{1}$* and Mojmír Šob$^{1,2}$
$^{1}$ Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 753/5,
CZ-625 00 Brno, Czech Republic$^{2}$ Institute of Physics of Materials CAS, v. v. i., Žižkova 513/22,
CZ-616 00 Brno, Czech RepublicAn ab initio analysis of MoSi$_2$-XSi$_2$ (X = Nb,...
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Dr Amrit Sarmah (Institute of Organic Chemistry and Biochemistry ASCR)Poster sessionPoster
Photo-active nanomaterials are receiving increasing attention due to their prospects for light-driven applications. However, to exploit the properties of photoactive materials and access their enhanced capabilities require a fine-tuning between their topology-dependent electronic structure and the ability to integrate them into photoreactors or to deposit them on large surfaces. Subsequently,...
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Petr ŘehákPoster sessionPoster
Recent progress in computational materials science provides a platform for calculations of various structures, states and processes (cf. e.g. [1]). However, there are still some limitations which enable us to obtain only simplified results not satisfying requirements for accurate description of real physical systems. For example, segregation of impurities at grain boundaries is usually studied...
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Zdenek Futera (University of South Bohemia, Faculty of Science)Poster sessionPoster
Motivated by their efficient charge-transfer capabilities over long-range distances, redox-active proteins have been recently incorporated into various nanobioelectronic devices in view of interesting applications like accurate biocompatible sensors or multi-state biomemristors. However, rather non-expected physical phenomena were observed when the proteins were connected to metal contacts....
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Dr Paolo Nicolini (FZU - Institute of Physics of the Czech Academy of Sciences)Poster sessionPoster
Heterostructures made up of two-dimensional materials are excellent platforms to achieve twist-angle-independent ultra-low friction due to their weak interlayer van der Waals interactions and natural lattice mismatches. However, for finite-size interfaces, the domain edges can still play a role on the friction process, and their overall effect remains still unclear. In a recent publication[1],...
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