Search

This document describes the initial version of the Data Management Plan (DMP) for the WaPoDe project. The overall objective of the WaPoDe project is to synthetize materials with enhanced sensitivity, selectivity, and response time as electrochemical sensors (ECS) for detection and monitoring of different pharmaceutical and pesticide pollutants in water and to reduce ECS manufacturing costs. The focus of the WaPoDe project is on ZnO-based electrochemical sensors. The database will be developed under the WaPoDe project with the main purpose to summarize the WaPoDe research results on the types, properties, and application of ZnO-based nanoparticles as selective ECS. This initial DMP provides information on the data management principles that will be implemented during and for a certain period after the WaPoDe project completion. It is based on the Data Management Plan template (https://enspire.science/wp-content/uploads/2021/09/Horizon-Europe-Data-Management-Plan-Template.pdf) which follows the guidelines from Europe Horizon calls. This DMP will be regularly updated as the implementation of the project progresses. The draft DMP was developed within the project workpackages.

This paper presents simulation predictions of electric field gradients (EFGs) and binding energies for two phases of ZrO 2 , cubic and tetragonal, when doped with small concentrations of Cd, Y, Y + Nb, and Y + Ta. The creation of oxygen vacancies in bulk is elucidated through ab-initio calculations. The focus is on EFGs as a function of the concentration of free oxygen vacancies with high accuracy. EFGs decrease as the oxygen vacancy trapping probability increases, dependent on vacancy concentration. The crucial factors are point defects. Radiation induced defects, which are traps of charge carriers are discussed. Trivalent Y concentration of oxygen vacancies in ZrO 2 3+ ions induce an increase in the , while Cd, Y + Ta, and Y + Nb dopants induce a decrease in the concentration of oxygen vacancies. A convenient polynomial dependence of the energy on inverse super-cell size, where wave-function overlap and electrostatic interactions bring about more complex dependencies on super-cell access, is presented here. We demonstrate that this complexity can be resolved using Chebyshev polynomials, which may include electron-phonon coupling.

These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet [https://github.com/CPMD-code]. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: distances/distortions, bond angles, volume, lattice constant, real space mesh, all in the appropriate units. The results are presented in the paper.

These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet [https://github.com/CPMD-code]. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: total energy, electrostatic energy, gradient correction energy, electronic gradient, nuclear gradient, force (-gradients), electrostatic calculations, static effects, all in the appropriate units. The results are presented in the paper.

These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: total energy, electrostatic energy, gradient correction energy, electronic gradient, volume, lattice constant, real space meshelectron kinetic energy averaged value, density functional energy averaged value, classical energy averaged value, conserved energy averaged value, ion displacement averaged value, on elevated temperatures, annealing calculations, dynamic effects, all in the appropriate units. The results are presented in the paper.

These are the results obtained using the free software CPMD (Car-Parrinello molecular dynamics) version 4.3.0 available on the internet. The output data from the mathematical modeling of ZnO nanoparticles for this dataset include: chemical potential, in the appropriate units. The results are presented in the paper.

Laves phases (AB2) are alloys whose metal hydrides have been proposed to improve the energy density of Ni-MH batteries. In case of ZrV2-based battery materials, various amounts of different modifiers, such as Ti and Ni are used to improve their performance. The influence of Ni modifier in ZrV2 C15 Laves phase was investigated at atomic level by the 181TaPerturbed Angular Correlation (PAC) measurements of Zr(V0.33Ni0.67)2, Zr(V0.33Ni0.67)2.4 and Zr27V18Ni55 compounds. The dominant C15-type crystallographic structures were found in all samples by the X-ray diffraction, with the minority presence of other phases, mostly various oxides. The 181Ta-PAC preliminary results showed four different electric quadrupole interactions which give similar values for electric field gradients and non-zero asymmetry parameters in all investigated compounds.

By means of a density functional theory (DFT) based augmented plane waves plus local orbitals (APW ​+ ​lo) method, we study the electric field gradients (EFG) in Ta and Cd-doped Zr–Al intermetallics. Comparing the obtained results with the experimental data obtained from the perturbed angular correlation (PAC) measurements, we conclude that Ta atoms always replace Zr in all the investigated compounds. Our results confirmed the previous experimental assumption that Cd substitutes exclusively for Al in ZrAl3 and Zr2Al3. In the case of Zr2Al our calculations suggest that Cd can probably substitute on both Zr and Al lattice sites, while in Zr3Al, it is most likely to occupy Al position. The effects of the distance between the impurity atoms in the supercells and the deviation of the c/a ratio are also discussed.

Fly and bottom ash(es) are the most abundant generated by-products of coal combustion in thermal power plants. This investigation offers a sustainable solution of a double and circular use of industrial waste material in civil engineering practices; i.e., fly ash (FA) as an eco-efficiently, low-cost material for As(V) adsorption, as well as an additive in building materials. A goethite impregnated sample (FAG) was synthesized and optimized using the column precipitation procedure, then thoroughly, structurally and morphologically characterized using liquid nitrogen porosimetry (BET), X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM) and Mössbauer spectroscopy (MS) techniques. The data from the equilibrium adsorption were fitted by linear and non-linear isotherm models; the optimal capacity of FAG/As(V) removal was calculated from the Langmuir model at 31.742 mg g−1 for 45 °C. The kinetics of adsorption process has shown the pseudo-second-order kinetic model (PSO). The Weber-Morris model was applied to determine the intra-particle diffusion as a limiting step of reaction. The low pH dependant FAG leaching confirmed the efficient use of non-hazardous waste material in arsenic removal; furthermore, it also validated the new added value of the used/spent adsorbent as an adhesive in building materials possessing advanced mechanical properties. © 2021 Elsevier Ltd

Iron oxide, in the form of magnetite (MG)–functionalized porous wollastonite (WL), was used as an adsorbent for heavy metal ions (cadmium and nickel) and oxyanions (chromate and phosphate) removal from water. The porous WL was synthesized from calcium carbonate and siloxane by controlled sintering process using low molecular weight submicrosized poly(methyl methacrylate) as a pore-forming agent. The precipitation of MG nanoparticles was carried out directly by a polyol-medium solvothermal method or via branched amino/carboxylic acid cross-linker by solvent/nonsolvent method producing WL/MG and WL-γ-APS/MG adsorbents, respectively. The structure/properties of MG functionalized WL was confirmed by applying FTIR, Raman, XRD, Mössbauer, and SEM analysis. Higher adsorption capacities of 73.126, 66.144, 64.168, and 63.456 mg g−1 for WL-γ-APS/MG in relation to WL/MG of 55.450, 52.019, 48.132, and 47.382 mg g−1 for Cd2+, Ni2+, phosphate, and chromate, respectively, were obtained using nonlinear Langmuir model fitting. Adsorption phenomena were analyzed using monolayer statistical physics model for single adsorption with one energy. Kinetic study showed exceptionally higher pseudo-second-order rate constants for WL-γ-APS/MG, e.g., 1.17–13.4 times, with respect to WL/MG indicating importance of both WL surface modification and controllable precipitation of MG on WL-γ-APS.

The intermetallic compounds Zr2Pd and ZrPd2 have been investigated by perturbed angular correlation (PAC) spectroscopy considering anomalies in their hydrogen absorption properties. It is known that both these compounds have same crystal structure, but Zr2Pd forms an excellent hydride while ZrPd2 does not, even at high pressure. From PAC measurement at room temperature in annealed ZrPd2 sample, this phase is found as a minor component (∼27%) while the dominating phase is identified to be the ZrPd3 (∼73%). In Zr2Pd, this phase has been found to be predominant (∼86%) along with a minor phase (∼14%) due to ZrPd. In ZrPd2, unlike Zr2Pd, a weak temperature dependence of electric field gradient (EFG) has been found from present PAC measurements. Also, site occupancies for both Zr and Pd atoms by the Ta-probe atoms have been found in ZrPd2 and ZrPd3 (formed in ZrPd2). In ZrPd3, Pd site occupancy by the probe is found to be maximum while a small fraction for Zr site occupancy has been found. But, in case of Zr2Pd and ZrPd, no Pd site occupancy of the probe is observed. Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements. Measurements by XRD have also been carried out to confirm the presence of component phases in the samples. © 2019

Cilj ove disertacije je da se ispita sprega kardiovaskularnog i respiratornog sistema pomocu analize temporalnih i frekventnih osobina srcanog i respiratornog signala kod spontanog i nametnutog disanja. Ispitivanje je uraeno na uzorku od 56 zdravih ispitanika podeljenih u grupe po polovima i dve starosne grupe (mladi i sredovecni). Istovremeno su snimani srcani (EKG) i respiratorni signal pri spontanom disanju i 8 puta po 10 minuta za frekvencije nametnutog disanja od 0.1- 0.45 Hz sa korakom 0.05 Hz. Korišcena su tri nezavisna pristupa u analizi izmerenih podataka. U prvom pristupu modelovana je veza izmeu talasnih oblika respiratorne sinusne aritmije (RSA) i respiratornog signala linearnom diferencijalnom jednacinom prvog reda u fazama inspirijuma i ekspirijuma. Jednacina ima dva parametra: a0 koji povezan sa trenutnim novoom širenja pluca i a1 koji je povezan sa brzinom širenja pluca. Tacnost modela je veca za inspirijum nego za ekspirijum. Ova cinjenica, uz razlike u talasnim oblicima cini ga primenjivim na niskim frekvencijama nametnutog disanja i samo u toku inspiracija. Drugi deo odnosi se na odreivanje fazne sinhronizacije signala Hilbertovom transformacijom i ispitivanje efekta pola na dobijene parametre. Ovom metodom kvantifikovana je veca sinhronizacija kod nametnutnog disanja nego kod spontanog kod svih ispitanika. Meutim, nametnuto disanje ukazuje na nešto slabiju kardio-respiratornu sinhronizaciju kod žena nego kod muškaraca. Treci pristup obuhavata ispitivanje efekata pola i starosti na nelinearne osobine oba signala. Odreivane su entropije uzorka RR intervala (SampEnRR), respiratornog signala (SampEnResp) i uzajamna entropija signala (cross-SampEn). Kod disanja sa nametnutom frekvencijom, naeno je da se osobine kardio-respiratorne sprega razlikuju izmeu polova i da je efekat starosti na kardiorespiratornu spregu znacajan samo kod muškaraca. Generalno, kod muškaraca je rigidnija sprega izmeu signala i sa starošcu dolazi do nerazdvojivih promena u kardi

Eu-doped silica nanoparticles with different concentrations of europium (3 %, 6 % and 15 at. %) were prepared by a hydrothermal procedure. Light scattering measurements of the silica colloids as well as TEM microscopy, revealed a narrow size distribution of the particles, ranging from 5 to 10 nm. X-Ray diffraction showed that all the powders were amorphous. Magnetic susceptibility vs. temperature measurements showed a behaviour typical for Eu3+ ions, with a plateau below 60 K, and an increase of the mass susceptibility with Eu concentration. The splitting of zero-field cooled (ZFC) and field-coled (FC) susceptibility branches increased with the europium concentration, indicating the presence of interparticle interactions. At temperatures below 40 K, a contribution of paramagnetic impurities obeying the Curic law was observed. Heat treatment of the powders at 823 K and 1073 K increased the magnetic susceptibility. The appearance of a small peak at 70 K indicated the presence of small quantities of ferromagnetic EuO in the powders after heating.