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Search results for: QM/MM FREE ENERGY SIMULATIONS
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Application and optimization of headspace solid-phase microextraction (HS-SPME) coupled with gas chromatography - flame-ionization detector (GC-FID) to determine products of the petroleum industry in aqueous samples
PublicationA simple and solvent-free analytical method has been optimized for the determination of hydrocarbons (C6 - C20) from products of the petroleum industry in aqueous samples. Extraction and analysis was carried out using headspace solid-phase microextraction (HS-SPME) and gas chromatography coupled with flame-ionization detector (GC-FID). A ZB-5 capillary column (30 m × 0.25 mm inner diameter, 0.25 µm film thickness) was used for...
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Wind Speed Probabilistic Forecast Based Wind Turbine Selection and Siting for Urban Environment
PublicationWind energy being a free source of energy is becoming popular over the past decades and is being studied extensively. Integration of wind turbines is now being expanded to urban and offshore settings in contrast to the conventional wind farms in relatively open areas. The direct installation of wind turbines poses a potential risk, as it may result in financial losses in scenarios characterized by inadequate wind resource availability....
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OBSERVATION OF THE THERMOSIPHON EFFECT IN THE CIRCULATION OF ACETONE AS WORKING FLUID IN MODERN COOLING SYSTEM
Publicationplants or computer server rooms has led to the demand for new and reliable methods for electronic cooling. Because of bigger and bigger power levels and miniaturization of the electronic devices, lack of free space in such a high heat flux. The increasing integration of electronic logy that supposed to be designed for high thermal performance, low mass, and able to work in harsh environments. In this paper presented a prototype...
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Open Research DataLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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FDTD Method for Electromagnetic Simulations in Media Described by Time-Fractional Constitutive Relations
PublicationIn this paper, the finite-difference time-domain (FDTD) method is derived for electromagnetic simulations in media described by the time-fractional (TF) constitutive relations. TF Maxwell’s equations are derived based on these constitutive relations and the Grünwald–Letnikov definition of a fractional derivative. Then the FDTD algorithm, which includes memory effects and energy dissipation of the considered media, is introduced....
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Numerical Analysis of Impact of Energy Buoy Anchoring Configurations on its Motion and Efficiency
PublicationThis paper presents a numerical analysis of the impact of energy buoy mooring configurations on its movement on the wave and effectiveness. The method used to analyse the buoy movement modelling in six degrees of freedom was described in a paper presented at the Conference 2011. Simulations of the buoy movement in regular wave and power calculations were conducted for several configurations of anchoring systems and position of...
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Numerical analysis of high temperature minichannels heat exchanger performance
PublicationNowadays, the most difficult technological challenge in energy sector is connected with the gas micro-CHP units, dedicated to the distributed power generation. They are expected to be of high efficiency and at the same time of compact in size. Regarding the first reason, significant increase in microturbine efficiency can only be achieved by increase in the engine operating temperature. Therefore, one of the critical elements in...
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Derecho Evolving from a Mesocyclone—A Study of 11 August 2017 Severe Weather Outbreak in Poland: Event Analysis and High-Resolution Simulation
PublicationThis study documents atmospheric conditions, development, and evolution of a severe weather outbreak that occurred on 11 August 2017 in Poland. The emphasis is on analyzing system morphology and highlighting the importance of a mesovortex in producing the most significant wind damages. A derecho-producing mesoscale convective system (MCS) had a remarkable intensity and was one of the most impactful convective storms in the history...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Secondary Structure in Free and Assisted Modeling of Proteins with the Coarse-Grained UNRES Force Field
PublicationSecondary structure is a solid scaffold on which the three-dimensional structure of a protein is built. Therefore, care must be taken to reproduce the secondary structure as accurately as possible in the simulations of protein systems. In this chapter, we summarize the physics-based energy terms that govern secondary-structure formation, the auxiliary restraints on secondary structure derived from bioinformatics and from the experimental...
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Expedited antenna optimization with numerical derivatives and gradient change tracking
PublicationDesign automation has been playing an increasing role in the development of novel antenna structures for various applications. One of its aspects is electromagnetic (EM)-driven design closure, typically applied upon establishing the antenna topology, and aiming at adjustment of geometry parameters to boost the performance figures as much as possible. Parametric optimization is often realized using local methods given usually reasonable...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Low temperature rotary Stirling engine: conceptual design and theoretical analysis
PublicationThe use of low-temperature energy sources for electricity generation demands a dual focus: a substantial enhancement in the efficiency of energy conversion devices and a reduction in system production costs. Particularly in scenarios where low-temperature energy sources are scarce, this factor can be pivotal in facilitating widespread adoption of such technologies. The Stirling engine emerges as a promising solution capable of...
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Fault-tolerant performance of the novel five-phase doubly-fed induction generator
PublicationThe article presents the concept of a new design of a multi-phase doubly-fed induction generator (DFIG). The innovative design approach uses a five-phase power supply from the rotor side of the generator with a three-phase classic stator power supply. Modern three-phase doubly-fed induction generators are the dominant choice for Wind Energy Conversion Systems (WECS). Solutions of this type are sensitive to the loss of at least...
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Scanning electrochemical micrographs of poly(lactic acid) 3D printed electrodes ablated by femtosecond laser
Open Research DataThe dataset contains the scanning electrochemical micrographs of the femtosecond laser (FSL) ablation at the surface of commercially available carbon black-filled poly(lactic acid) 3D printed electrode. The process is used for the increase of the charge transfer of this electrode in electrochemical studies.
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Limits of enhanced of macro- and meso-scale continuum models for studying size effect in concrete under tension
PublicationThe paper investigates a mechanical quasi-static size effect in concrete during splitting tension at the macro- and meso-level. In experiments, five different diameters of cylindrical concrete specimens were tested. Twodimensional plane strain finite element (FE) simulations were carried out to reproduce the experimental size effect. The size effect in experiments by Carmona et al. was also simulated. Two enhanced continuum concrete...
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THERMAL ANALYSIS AND DESIGN OF HYBRID MICROCHANNEL-MICROJET TEST PROBE
PublicationThe paper presents the numerical investigation of a microjet- microchannel cooling module. In which microjets of water are impinging into the microchannels and forming a liquid film on the impingement surface. Applied technology takes benefits from two very attractive heat removal techniques. When lminar jets are impinging on the surface have a very high kinetic energy at the stagnation point, also in microchannels boundary layer...
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Formation of CN (B2∑+) radicals in the vacuum-ultraviolet photodissociation of pyridine and pyrimidine molecules
PublicationFormation of the excited CN(B2∑+) free radicals in the photodissociation of pyridine (C5H5N) and pyrimidine (C4H4N2) molecules was investigated over the energy ranges 16–27 and 14.7–25 eV, respectively. Photon-induced fluorescence spectroscopy was applied to detect the vibrationally and rotationally excited CN radicals by recording the B2∑+→X2∑+ emission bands (violet system). The measured dissociation yield curves demonstrate...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Zarządzanie zaufaniem w bezprzewodowych sieciach czujników - studium przypadku
PublicationW artykule przedstawiono studium przypadku dotyczące zastosowania bezprzewodowej sieci czujników do wspomagania pacjenta z nadwagą w jego środowisku domowym. Przyjęto, że sieć wykorzystuje metodę rozproszonego zarządzania zaufaniem i pokazano, że metoda ta umożliwia wykrycie i izolację czujników realizujących działania sprzeczne z polityką sieci. Ilościowe oszacowanie czasu niezbędnego do wykrycia takich...
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MODELING THE pH EFFECTS ON NITROGEN REMOVAL IN THE ANAMMOX-ENRICHED GRANULAR SLUDGE
PublicationThe aim of the study was to determine the pH effects on nitrogen removal in the anammox-enriched 10 granular sludge. The experimental data were extracted from a 4L completely-mixed batch reactor with the 11 granular sludge at different initial pH values (6.5, 7, 7.5, 8, 8.5, 9, 9.5, 10, 10.5) and constant temperature 12 T=30℃. Simulations were run in GPS-X 6.4 using a comprehensive mechanistic model Mantis2. Two 13 kinetic parameters,...
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Modeling the pH effects on nitrogen removal in the anammox-enriched granular sludge
PublicationThe aim of the study was to determine the pH effects on nitrogen removal in the anammox-enriched granular sludge. The experimental data were extracted from a 4L completely-mixed batch reactor with the granular sludge at different initial pH values (6.5, 7, 7.5, 8, 8.5, 9, 9.5, 10, 10.5) and constant temperature T=30℃. Simulations were run in GPS-X 6.4 using a comprehensive mechanistic model Mantis2. Two kinetic parameters, including...
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Scale transformations in model exchange potentials in low energy electron-atom scattering
PublicationModel exchange potentials are particularly interesting to account for the indistinguishability between the projectile and target electrons in electron-atom scattering in vacuo and plasma environments. It is well known that their performance is pretty satisfactory in the high energies but also that discrepancies from the results obtained with exact exchange are found toward the zero energy limit. In this article, we examine how...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Thermal and hydraulic phenomena in boundary layer of minijets impingement on curved surfaces
PublicationPresented work considers flow and thermal phenomena occurring during the single minijet impingement on curved surfaces, heated with a constant heat flux, as well as the array of minijets. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted, regarding single phase and two-phase simulations. Focus was placed on the proper model construction, in which turbulence and boundary layer modeling...
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Optimal bandgap of a single-junction photovoltaic cell for the mobile Internet-of-Things
PublicationThe procedure for determining the maximum power of a single-junction photovoltaic cell operating in various types of lighting is presented. This is a key issue for photovoltaics powering the mobile Internet-of-Things (IoTs). The simulations performed are based on the detailed balance principle, without any of simplifying assumptions included in the Shockley-Queisser model. Optimal energy bandgap for diffuse solar light was found...
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Integrated algorithm for selecting the location and control of energy storage units to improve the voltage level in distribution grids
PublicationThis paper refers to the issue that mainly appears in distribution grids, where renewable energy sources (RES) are widely installed. In such grids, one of the main problems is the coordination of energy production time with demand time, especially if photovoltaic energy sources are present. To face this problem, battery energy storage units (ESU) can be installed. In recent years, more and more attention has been paid to optimizing...
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublicationElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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NUMERICAL ESTIMATION OF HULL HYDRODYNAMIC DERIVATIVES IN SHIP MANOUVERING PREDICTION
PublicationOperating in crowded waterways pose a risk of accidents and disasters due to maneuvering limitations of the ship. In order to predict ship’s maneuvering characteristics at the design stage, model tests are often executed as the most accurate prediction tool. Two approaches can be distinguished here: free running model tests and numerical simulations based on planar motion model with the use of hydrodynamic derivatives obtained...
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The luminescence study of Bi-doped Cs2AgInCl6 double perovskite.
Open Research DataHere, we report a halide precursor acid precipitation method to synthesize Cs2AgIn1−xBixCl6 (x = 0, 0.02, 0.04, 0.08, 0.16, 0.32, 0.64, and 1) microcrystals. Cs2AgInCl6 and Bi derivative double perovskites show broadband white light emission via self-trapped excitons (STEs) and have achieved the highest internal quantum efficiency of up to 52.4% at...
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Geminate-pair dissociation yield in systems with exponential energetic disorder — A Monte Carlo study
PublicationGeminate electron–hole recombination in systems with exponential energetic disorder is studied by Monte Carlo method. The field and temperature dependencies of geminate-pair dissociation probability are calculated. It is established that the dissociation yield of carrier pairs depends mainly on the extent of carrier thermalization, which influences the Einstein relationship. The approximate limiting temperature is given by Te =...
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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
PublicationNovel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Crack Resistance of Asphalt Concrete Subjected to Environmental Factors
PublicationThe paper presents an analysis of the influence of environmental factors on the cracking susceptibility of asphalt concrete resulting in a change in the durability of asphalt pavement. In order to assess the phenomenon, laboratory tests were carried out taking into account the destructive effects of moisture, freeze-thaw cycle and long-term ageing. The influence of both factors occurring simultaneously was also verified. Due to...
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Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublicationAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
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Performance of a hybrid microjet – microchannel cooling module
PublicationThe paper presents the experimental investigation of a microjet- microchannel cooling module. In which microjets of water are impinging into the microchannels and forming a liquid film on the impingement surface. Applied technology takes benefits from two very attractive heat removal techniques. When lminar jets are impinging on the surface have a very high kinetic energy at the stagnation point, also in microchannels boundary...
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Robust-adaptive dynamic programming-based time-delay control of autonomous ships under stochastic disturbances using an actor-critic learning algorithm
PublicationThis paper proposes a hybrid robust-adaptive learning-based control scheme based on Approximate Dynamic Programming (ADP) for the tracking control of autonomous ship maneuvering. We adopt a Time-Delay Control (TDC) approach, which is known as a simple, practical, model free and roughly robust strategy, combined with an Actor-Critic Approximate Dynamic Programming (ACADP) algorithm as an adaptive part in the proposed hybrid control...
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Application of micellar electrokinetic chromatography for detection of silver nanoparticles released from wound dressing
PublicationThe recent emergence of nanotechnology has provided a new therapeutic modality in case of silver nanoparticles. Dressings containing silver form the basis for the treatment of burns and wounds, either acute or chronic ones. The aim of the study was to examine silver release from the different wound dressings: commercially available (Atrauman Ag, Aqua- cel Ag) and experimental (FKDP-AgNPs) using MEKC. In order to characterize prepared keratin...
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Experimental and Numerical Investigation of Mechanical Properties of Lightweight Concretes (LWCs) with Various Aggregates
PublicationHigh requirements for the properties of construction materials and activities directed at environment protection are reasons to look for new solutions in concrete technology. This research was directed at solutions affecting the reduction of energy consumption and CO2 emissions. The use of lightweight concretes (LWCs) allows one to meet both conditions at the same time. The purpose of the research presented in this paper was to...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublicationG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Separation of the effects of notch and macro residual stress on the MFL signal characteristics
PublicationMagnetic flux leakage (MFL) distribution for three configurations of samples has been investigated in order to study the influence of notch and plastic deformation separately as well as together. Samples have been made of S355 steel. The MFL signal measurements were carried out along the longest dimension of the sample over a length of 120 mm. Two components of magnetic field were measured: 1) tangential to the main axis and 2)...
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FE analysis of a coupled energetic-statistical size effect in plain concrete beams with varying material properties.
PublicationThe numerical FE investigations of a coupled energetic-statistical size effect in unnotched concrete beams of similar geometry under quasi-static three point bending were performed within elasto-plasticity with non-local softening. The stochastic FE analyses were carried out with three different beam sizes. Deterministic calculations were performed with the uniform distribution of a uniaxial tensile strength. In statistical calculations...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublicationTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Daylight in Architecture 2022/23
e-Learning CoursesTutor: Professor Claudia Naves David Amorim (University of Brasilia) Project: 60 h (lectures + online platform + individual consultations) With a support of e-platform NLITED educational content; http://lms.nlited.eu/, Students will become familiar with the different methods of daylight assessment within the built environment. Innovative daylight design is understood as a better user-centred and energy-efficient design strategy. The...
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3D Sound Intensity Measurement Around Organ Pipes Using Acoustic Vector Sensors
PublicationThe aim of the presented paper was to obtain and visualize sound intensity distribution of radiated acoustic energy around the organ pipes. The experimental setup consisted of the multichannel acoustic vector sensor and the specialized Cartesian robot. Measurements were performed in free field with spatial resolution of 0.1 [m]. Two organ pipes, i.e. wooden and metal were measured during the ex-periment. The organ pipes were activated...
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublicationThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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THE APPLICATION OF THE MECHANOCHEMICAL SYNTHESIS FOR THE PREPARATION OF ADVANCED CERAMICS BASED ON BARIUM TITANATE
PublicationIn the present study, the lead-free BaTi1-xZrxO3 (for x = 0, 0.05 and 0.15) ceramics were prepared by High-Energy Ball Milling and heat treatments. The performed X-ray, SEM and EDS measurements confirmed high purity, good quality and the expected quantitative composition of the obtained samples. The study of dielectric properties was performed by means of broadband dielectric spectroscopy at the frequency ranging from 0.1 Hz to...
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Decrease in Photovoltaic Module Efficiency Due to Deposition of Pollutants
PublicationThe deposition of pollutants on the surface of photovoltaic (PV) modules reduce the efficiency that can be achieved in given climatic conditions. This results in the loss of energy yield obtained from the solar installation. A number of factors determine the scale of this problem. The first of these is the amount of impurities deposited, the associated amount of precipitation, and the speed and direction of the wind. A second aspect...
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Physical Chemistry_GTM_20_21_winter
e-Learning CoursesThe aim of the subject is to familarize the student with fundamental physico-chemical laws in chemical thermodynamics, phase equilibria and chemical equilibria together with ability of solving relevant text problems involving calculations, as well as teachnig him/her effective and safe carrying out simple experiments/measurements of physico-chemical quantities and proper presentation and interpretation of their results. LECTURES Chemical...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...