Molecular crystals represent a large entity of materials as most organic and numerous inorganic chemical compounds exist in the form of a molecular crystal at low temperatures or high pressures. Materials with extremely different properties can be mentioned in this context – weakly-bound noble-gases crystals, solids as common as water ice, or strongly bound zwitterionic or molecular-ionic...
Solar Wind is a plasma medium radially accelerated from the lower layers of the Heliosphere (at about 2000 km from the Sun surface) that embeds all the solar system.
Like Earth’s atmosphere, Solar Wind is also a turbulent fluid. However, the interaction of the charged particles of solar wind plasma with the electromagnetic fields makes plasma turbulence different from that of any...
Biomedical workflow management systems enable clinicians to use grid, cloud and high performance computing (HPC) services easily. These systems describe complex problems, such as treatment planning, screening, and diagnosis, using workflows. Workflows can be seen as directed weighted graphs providing a formal way to define and automate multi-step computational procedures. The graph nodes...
The article describes the optimization of robotic arm placement to target workspace. We optimize the position of the manipulator for a fixed end-point trajectory while minimizing the power consumption of manipulator during a working cycle. The optimization is based on the Particle Swarm Optimization algorithm, which generates individual solutions for a given trajectory. Each trajectory...
Introduction
Smart city is a philosophy focused on improving many aspects of life in a modern city while consuming less energy. It includes optimization of traffic, efficient control of energy consumption, easier access to public services and similar topics.
The poster is focused on the traffic optimization aspect of the smart city by providing an easy-to-use service based on an...
Fe-Al-based superalloys represent a promising class of materials with large potential for high-temperature applications. Their mechanical properties can be modified and tuned by adding different intermetallic compounds. To achieve an understanding of the impact of such alloying additions we have performed a systematic theoretical study of intermetallics which form when adding Ti or Co, with a...
Computed chemical shifts (CSs) enable experimentalists to determine the ensemble of structures that reflect the flexibility of intrinsically disordered proteins (IDPs) and that are in accordance with experimental nuclear magnetic resonance (NMR) data. The reliable calculation or prediction of CSs is therefore a prerequisite for a successful structure characterization of phosphorylated IDPs...
This work is focused on a theoretical study of the phase stability of solid solutions in Al-Ge, Al-Pb, Ag-Ge and Ag-Pb alloys, in which there are no intermediate phases across the whole composition range. The solubilities of these alloys were determined using temperature-dependent free energies of pure elements and respektive Al- and Ag-rich solid solutions obtained from ab initio calculations...
Brittle fracture of nanostructured solids cannot be described by the classical continuum approach. The related problem caused by the presence of singular strain field at the crack tip can be removed by its extension using the strain gradient elasticity theory (SGET) as proposed by Mindlin [1] and proved by Kotoul et al. [2]. This approach allows addressing deformation and fracture problems at...
Besides the detrimental effects on the environment, according to a general consensus of the literature, climate change may cause to amplify duration and magnitude of heatwaves. Moreover, cities are more vulnerable to the heatwaves due to alteration of natural surfaces with urban structures, which have high heat retention, leading to the phenomenon of urban heat island (UHI) effect. The aim of...
Evolutionary design has become a successful concept in areas where a solution to a problem needs an exploration of extensive search space (i.e. the analytical approach is intractable or not known). It has been shown during recent years that innovative designs can be obtained automatically using proper evolutionary setups. However, the complexity of the problem to be solved (the size of its...
We summarize our progress towards an efficient multi-GPU solver for single-phase fluid flow based on the lattice Boltzmann method (LBM). It is known that LBM is suitable for massive parallelization on GPUs and the implementation for a single GPU in the CUDA framework is straightforward. The single-GPU implementation can be extended with a standard domain decomposition approach in order to...
Thermodynamic stabilities of base pairs composed of 36 unique combinations of A, G, T, and C nucleobases in both anti and syn conformations in the central part of 13-nt long palindromic dsDNA were characterized by biased molecular dynamics simulations. The bias was introduced through two base-pair parameters, Opening, and Shear, which cover all possible arrangements of nucleobases in the base...
Laser wakefield acceleration is currently considered as one of the most promising mechanisms to potentially reduce the size and cost of future electron accelerators. In this technique, plasma electrons are injected into a plasma wave (wakefield), generated and dragged by an ultra-short, ultra-intense laser beam in optically transparent plasma. Such electrons gain relativistic energy within a...
Design of new materials for use in technological endeavors became an incentive for the development of novel computational methods based on First Principles of Quantum Mechanics. One of the most variously applicable approach is the Density-Functional Theory (DFT), used via the both the commercially available and open-source codes. We present our compact and systematic method to obtain the...
We present a highly parallel version of the boundary element
method accelerated by the adaptive cross approximation for the
efficient solution of scattering problems with composite scatterers. Individual
Calderón projectors are treated independently, i.e. the boundary
of every homogeneous subdomain is decomposed into clusters of elements
defining a block structure of the local matrix. The...
Accurate modelling, prediction and representation of traffic flows is an essential element of intelligent transportation systems, urban planning, and smart environments in general. Road traffic creates a complex dynamic system with many stochastic elements and many internal and external dependencies. Road traffic monitoring can be monitored by inexpensive sensing and monitoring systems and is...
The temperature plays an essential role in many novel and exciting phenomena such as domain wall motion under thermal gradients, temperature-assisted magnetization switching, ultra-fast magnetization dynamics, etc. In standard micromagnetics temperature is included as the white noise represented by random fields, however, this approach is valid for temperatures far from the Curie temperature...
Abstract
Drugs exert their action mainly by noncovalent binding to their biological targets, thus modulating or inhibiting their functions. Accurate investigation of noncovalent interactions is critically dependent on the use of computationally demanding quantum mechanics (QM). In our laboratory, we have developed[1] corrected semiempirical QM (SQM) methods for accurate calculation of...
Development of scalable High-Performance Computing (HPC) applications is already a challenging task even in the pre-Exascale era. Utilization of the full potential of (near-)future supercomputers will most likely require the mastery of massively parallel heterogeneous architectures with multi-tier persistence systems, ideally in fault tolerant mode. With the change in hardware architectures...
As part of our research, we cooperated with GLASS SERVICE, a. s., with which we had an economic contract. The parameters of the forehearth were optimized for this company using multilayer artificial neural networks. We used the lib4neuro and neuron4dyn libraries developed by our team colleagues. In the future, it is planned to use these libraries also for many other purposes.
The main aim of...
Friction and wear cause a quarter of losses of the global energy production. A well-known practical approach to reduce friction is to introduce another substance, called lubricant, to the contact surfaces. A variety of lubricants, both liquid and solid, are available on the market; the global lubricants market size was estimated at $128.5 billion in 2018.
However, friction reduction in some...
The quality and the computational cost of photoacoustic reconstruction using acoustic wave simulations heavily depends on the computational grid resolution. The finer grid improves image quality but requires more computational resources. The spacing of the grid limits the maximal frequencies of the simulated acoustic waves.
Since the reconstruction uses an iterative scheme, we investigate...
Folding or collapse transitions are prominent examples of rare events, during which a biomolecule (protein or polymer) transforms from one stable state to another. The transition is typically few orders of magnitude faster than the lifetime of the stable states, resulting in poor sampling efficiency of direct MD simulations. In contrast to well defined protein native fold, rich ensemble of...
The radio zebras are observed in radiograms of Sun, Jupiter and also pulsar in Crab nebula. They are interpreted as a resonance between the plasma frequency, the cyclotron frequency, and the generated electrostatic wave by the double plasma resonance theory. It assumes that the plasma composes of the cold, thermal, and dense background component together with hot and rare hot electrons with a...
Earth system models struggle to accurately predict soil-root water flows, especially under drying or heterogeneous soil moisture conditions, resulting in inaccurate description of water limitation of terrestrial fluxes. Recent descriptions of plant hydraulics address this by applying Ohm’s law analogues to the soil-plant-atmosphere hydraulic continuum.
While adequate for stems, this...
The formation of beta-sheet-rich toxic oligomers of the amyloid-beta (Abeta) peptide is mediated by the
interaction of the peptide with the GM1 gangliosides[1]. These sugar-containing glycolipids
structures introduce a third macromolecule, carbohydrates, to further complicate the interactions
between peptide and lipid bilayer. Although atomistic molecular dynamics (MD) simulations is
an...
